# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2423199'
loop_
_audit_author_name
_audit_author_address
'Dr. Shobhana Krishnaswamy'
;IIT MADRAS
India
;
_audit_update_record             
;
2025-02-12 deposited with the CCDC.	2025-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C216 H264 Cs N40 O36 Pd8'
_chemical_formula_weight         4980.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/4, x+3/4, z+3/4'
'y+1/4, -x+1/4, z+1/4'
'-x, -y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+5/4'
'y+3/4, -x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-3/4'
'-y-1/4, x-1/4, -z-1/4'
'x, y-1/2, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z-1/4'
'-y+1/4, x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'

_cell_length_a                   35.970(2)
_cell_length_b                   35.970(2)
_cell_length_c                   28.133(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     36400(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9459
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      25.07

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.909
_exptl_crystal_F_000             10204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    0.533
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6629
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;
 SADABS-2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            515371
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.1676
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.514
_diffrn_reflns_theta_max         25.705
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17311
_reflns_number_gt                13300
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0997P)²+594.6635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17311
_refine_ls_number_parameters     923
_refine_ls_number_restraints     773
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.1038
_refine_ls_wR_factor_ref         0.2680
_refine_ls_wR_factor_gt          0.2482
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.34226(2) 1.01013(2) 0.77872(3) 0.0516(2) Uani 1 1 d . . . . .
Pd2 Pd 0.33323(2) 0.64864(2) 0.88398(2) 0.04333(19) Uani 1 1 d . . . . .
Cs1 Cs 0.500000 0.750000 0.625000 0.0285(2) Uani 1 4 d S T P D .
N1 N 0.3304(2) 0.9573(2) 0.7584(4) 0.060(2) Uani 1 1 d . U . . .
N2 N 0.3269(2) 0.69182(18) 0.8379(2) 0.0440(16) Uani 1 1 d . . . . .
N3 N 0.2542(2) 0.6449(2) 0.4896(3) 0.0497(17) Uani 1 1 d . U . . .
N4 N 0.3769(2) 0.8805(2) 0.4134(3) 0.0511(19) Uani 1 1 d . . . . .
C1 C 0.3269(4) 0.9472(3) 0.7122(5) 0.095(4) Uani 1 1 d . U . . .
H1 H 0.325324 0.965849 0.688425 0.114 Uiso 1 1 calc R U . . .
C2 C 0.3257(4) 0.9113(3) 0.6995(5) 0.087(4) Uani 1 1 d . U . . .
H2 H 0.323407 0.905823 0.666581 0.104 Uiso 1 1 calc R U . . .
C3 C 0.3275(2) 0.8828(2) 0.7296(4) 0.050(2) Uani 1 1 d . U . . .
C4 C 0.3296(4) 0.8934(3) 0.7759(4) 0.078(3) Uani 1 1 d . U . . .
H4 H 0.330501 0.875046 0.800112 0.094 Uiso 1 1 calc R U . . .
C5 C 0.3303(4) 0.9299(3) 0.7877(5) 0.079(3) Uani 1 1 d . U . . .
H5 H 0.330730 0.935716 0.820633 0.095 Uiso 1 1 calc R U . . .
C6 C 0.3273(2) 0.8434(2) 0.7145(3) 0.043(2) Uani 1 1 d . . . . .
C7 C 0.3258(2) 0.8339(2) 0.6663(3) 0.0406(19) Uani 1 1 d . . . . .
H7 H 0.325205 0.853148 0.643230 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3253(2) 0.7972(2) 0.6510(3) 0.0384(18) Uani 1 1 d . . . . .
C9 C 0.3249(2) 0.7693(2) 0.6865(3) 0.0432(19) Uani 1 1 d . . . . .
H9 H 0.324203 0.743893 0.677255 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3256(2) 0.7780(2) 0.7336(3) 0.0395(18) Uani 1 1 d . . . . .
C11 C 0.3279(2) 0.8145(2) 0.7482(3) 0.0403(18) Uani 1 1 d . . . . .
H11 H 0.329938 0.820217 0.781099 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3241(2) 0.7878(2) 0.6002(3) 0.0410(19) Uani 1 1 d . . . . .
C13 C 0.3382(2) 0.8124(2) 0.5662(3) 0.0425(19) Uani 1 1 d . . . . .
H13 H 0.348953 0.835178 0.576197 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3369(2) 0.8041(3) 0.5180(3) 0.047(2) Uani 1 1 d . . . . .
C15 C 0.3203(2) 0.7703(2) 0.5028(3) 0.0434(19) Uani 1 1 d . . . . .
H15 H 0.319506 0.764437 0.469919 0.052 Uiso 1 1 calc R U . . .
C16 C 0.3052(2) 0.7456(2) 0.5361(3) 0.0445(19) Uani 1 1 d . . . . .
C17 C 0.3073(2) 0.7545(2) 0.5832(3) 0.0400(18) Uani 1 1 d . . . . .
H17 H 0.297114 0.737675 0.605661 0.048 Uiso 1 1 calc R U . . .
C18 C 0.2498(3) 0.6584(4) 0.5327(4) 0.087(4) Uani 1 1 d . U . . .
H18 H 0.234576 0.644866 0.554280 0.104 Uiso 1 1 calc R U . . .
C19 C 0.2662(3) 0.6913(4) 0.5487(4) 0.083(3) Uani 1 1 d . U . . .
H19 H 0.261944 0.699532 0.580390 0.100 Uiso 1 1 calc R U . . .
C20 C 0.2874(2) 0.7110(2) 0.5203(3) 0.0431(18) Uani 1 1 d . U . . .
C21 C 0.2933(4) 0.6974(3) 0.4749(4) 0.091(4) Uani 1 1 d . U . . .
H21 H 0.308344 0.710754 0.453038 0.109 Uiso 1 1 calc R U . . .
C22 C 0.2776(4) 0.6648(3) 0.4621(4) 0.089(4) Uani 1 1 d . U . . .
H22 H 0.283376 0.655275 0.431525 0.106 Uiso 1 1 calc R U . . .
C23 C 0.3502(3) 0.7210(3) 0.8416(3) 0.051(2) Uani 1 1 d . . . . .
H23 H 0.367324 0.721874 0.867216 0.061 Uiso 1 1 calc R U . . .
C24 C 0.3497(3) 0.7498(2) 0.8088(3) 0.052(2) Uani 1 1 d . . . . .
H24 H 0.365807 0.770528 0.812606 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3254(2) 0.7483(2) 0.7703(3) 0.044(2) Uani 1 1 d . . . . .
C26 C 0.3007(3) 0.7184(2) 0.7677(3) 0.048(2) Uani 1 1 d . . . . .
H26 H 0.282893 0.716943 0.742826 0.057 Uiso 1 1 calc R U . . .
C27 C 0.3029(2) 0.6909(2) 0.8019(3) 0.045(2) Uani 1 1 d . . . . .
H27 H 0.286344 0.670354 0.799712 0.054 Uiso 1 1 calc R U . . .
C28 C 0.3844(3) 0.8442(3) 0.4096(4) 0.056(2) Uani 1 1 d . . . . .
H28 H 0.398742 0.835495 0.383598 0.068 Uiso 1 1 calc R U . . .
C29 C 0.3710(3) 0.8184(2) 0.4441(3) 0.049(2) Uani 1 1 d . . . . .
H29 H 0.376460 0.792739 0.440699 0.059 Uiso 1 1 calc R U . . .
C30 C 0.3509(2) 0.8301(2) 0.4814(3) 0.050(2) Uani 1 1 d . . . . .
C31 C 0.3435(3) 0.8692(3) 0.4852(4) 0.060(3) Uani 1 1 d . . . . .
H31 H 0.329543 0.878638 0.511157 0.072 Uiso 1 1 calc R U . . .
C32 C 0.3567(3) 0.8926(3) 0.4509(4) 0.057(2) Uani 1 1 d . . . . .
H32 H 0.351585 0.918394 0.453553 0.068 Uiso 1 1 calc R U . . .
C35 C 0.2914(9) 1.0594(5) 0.8176(15) 0.084(6) Uani 0.484(10) 1 d D U P A 1
H35A H 0.291068 1.066010 0.851815 0.101 Uiso 0.484(10) 1 calc R U P A 1
H35B H 0.267868 1.069200 0.804371 0.101 Uiso 0.484(10) 1 calc R U P A 1
C36 C 0.3211(6) 1.0838(6) 0.7966(13) 0.087(6) Uani 0.484(10) 1 d D U P A 1
H36A H 0.322964 1.107287 0.814709 0.105 Uiso 0.484(10) 1 calc R U P A 1
H36B H 0.314862 1.089884 0.763197 0.105 Uiso 0.484(10) 1 calc R U P A 1
C37 C 0.3727(8) 1.0579(6) 0.8474(7) 0.079(7) Uani 0.484(10) 1 d D U P A 1
H37A H 0.354101 1.045457 0.867157 0.119 Uiso 0.484(10) 1 calc R U P A 1
H37B H 0.395227 1.042564 0.845773 0.119 Uiso 0.484(10) 1 calc R U P A 1
H37C H 0.378869 1.082126 0.861256 0.119 Uiso 0.484(10) 1 calc R U P A 1
C38 C 0.3863(7) 1.0821(5) 0.7695(8) 0.071(6) Uani 0.484(10) 1 d D U P A 1
H38A H 0.376866 1.085979 0.737196 0.107 Uiso 0.484(10) 1 calc R U P A 1
H38B H 0.392356 1.106242 0.783806 0.107 Uiso 0.484(10) 1 calc R U P A 1
H38C H 0.408713 1.066680 0.768324 0.107 Uiso 0.484(10) 1 calc R U P A 1
N7 N 0.2869(5) 1.0179(5) 0.8167(7) 0.066(5) Uani 0.484(10) 1 d D U P A 1
N8 N 0.3576(5) 1.0633(9) 0.7985(9) 0.068(5) Uani 0.484(10) 1 d D U P A 1
C33 C 0.2555(6) 1.0017(7) 0.7913(8) 0.062(6) Uani 0.484(10) 1 d D U P A 1
H33A H 0.254507 1.011931 0.759049 0.093 Uiso 0.484(10) 1 calc R U P A 1
H33B H 0.258628 0.974665 0.789673 0.093 Uiso 0.484(10) 1 calc R U P A 1
H33C H 0.232427 1.007600 0.808122 0.093 Uiso 0.484(10) 1 calc R U P A 1
C34 C 0.2885(6) 1.0024(8) 0.8659(7) 0.081(7) Uani 0.484(10) 1 d D U P A 1
H34A H 0.309627 1.013332 0.882936 0.122 Uiso 0.484(10) 1 calc R U P A 1
H34B H 0.265425 1.008282 0.882746 0.122 Uiso 0.484(10) 1 calc R U P A 1
H34C H 0.291626 0.975348 0.864297 0.122 Uiso 0.484(10) 1 calc R U P A 1
C35' C 0.2844(8) 1.0622(7) 0.8095(14) 0.086(7) Uani 0.516(10) 1 d D U P A 2
H35C H 0.275633 1.081276 0.786764 0.104 Uiso 0.516(10) 1 calc R U P A 2
H35D H 0.264880 1.058773 0.833929 0.104 Uiso 0.516(10) 1 calc R U P A 2
C36' C 0.3191(6) 1.0752(6) 0.8326(11) 0.084(6) Uani 0.516(10) 1 d D U P A 2
H36C H 0.321993 1.063607 0.864265 0.101 Uiso 0.516(10) 1 calc R U P A 2
H36D H 0.318713 1.102543 0.836416 0.101 Uiso 0.516(10) 1 calc R U P A 2
C37' C 0.3846(6) 1.0723(7) 0.8274(9) 0.086(7) Uani 0.516(10) 1 d D U P A 2
H37D H 0.385331 1.057066 0.856284 0.129 Uiso 0.516(10) 1 calc R U P A 2
H37E H 0.406440 1.066877 0.807805 0.129 Uiso 0.516(10) 1 calc R U P A 2
H37F H 0.384596 1.098670 0.836151 0.129 Uiso 0.516(10) 1 calc R U P A 2
C38' C 0.3498(9) 1.0869(6) 0.7568(8) 0.097(7) Uani 0.516(10) 1 d D U P A 2
H38D H 0.327290 1.081519 0.738323 0.145 Uiso 0.516(10) 1 calc R U P A 2
H38E H 0.349932 1.113201 0.765836 0.145 Uiso 0.516(10) 1 calc R U P A 2
H38F H 0.371776 1.081408 0.737490 0.145 Uiso 0.516(10) 1 calc R U P A 2
N7' N 0.2904(3) 1.0261(4) 0.7836(6) 0.050(4) Uani 0.516(10) 1 d D U P A 2
N8' N 0.3502(6) 1.0636(8) 0.8001(8) 0.064(5) Uani 0.516(10) 1 d D U P A 2
C33' C 0.2718(5) 1.0302(6) 0.7365(6) 0.067(5) Uani 0.516(10) 1 d D U P A 2
H33D H 0.285759 1.047811 0.716839 0.100 Uiso 0.516(10) 1 calc R U P A 2
H33E H 0.270945 1.005960 0.720533 0.100 Uiso 0.516(10) 1 calc R U P A 2
H33F H 0.246383 1.039408 0.741039 0.100 Uiso 0.516(10) 1 calc R U P A 2
C34' C 0.2682(6) 0.9991(7) 0.8123(8) 0.072(6) Uani 0.516(10) 1 d D U P A 2
H34D H 0.279865 0.995966 0.843546 0.108 Uiso 0.516(10) 1 calc R U P A 2
H34E H 0.242878 1.008588 0.816361 0.108 Uiso 0.516(10) 1 calc R U P A 2
H34F H 0.267441 0.975139 0.795854 0.108 Uiso 0.516(10) 1 calc R U P A 2
N5' N 0.3436(6) 0.6045(8) 0.9358(9) 0.063(5) Uani 0.455(16) 1 d D U P B 1
N6' N 0.2984(8) 0.6692(6) 0.9366(10) 0.053(3) Uani 0.455(16) 1 d D U P B 1
C39' C 0.3828(6) 0.5962(8) 0.9482(12) 0.071(7) Uani 0.455(16) 1 d D U P B 1
H39D H 0.395643 0.619344 0.956547 0.106 Uiso 0.455(16) 1 calc R U P B 1
H39E H 0.383533 0.579112 0.975254 0.106 Uiso 0.455(16) 1 calc R U P B 1
H39F H 0.395215 0.584717 0.920834 0.106 Uiso 0.455(16) 1 calc R U P B 1
C40' C 0.3241(8) 0.5704(8) 0.9232(12) 0.074(7) Uani 0.455(16) 1 d D U P B 1
H40D H 0.298215 0.576194 0.915091 0.111 Uiso 0.455(16) 1 calc R U P B 1
H40E H 0.336283 0.558804 0.895790 0.111 Uiso 0.455(16) 1 calc R U P B 1
H40F H 0.324601 0.553199 0.950209 0.111 Uiso 0.455(16) 1 calc R U P B 1
C41' C 0.3269(7) 0.6188(7) 0.9812(9) 0.070(5) Uani 0.455(16) 1 d D U P B 1
H41C H 0.322490 0.597772 1.003156 0.084 Uiso 0.455(16) 1 calc R U P B 1
H41D H 0.344516 0.636174 0.996604 0.084 Uiso 0.455(16) 1 calc R U P B 1
C42' C 0.2913(6) 0.6382(7) 0.9714(10) 0.053(3) Uani 0.455(16) 1 d D U P B 1
H42C H 0.280988 0.648464 1.001296 0.063 Uiso 0.455(16) 1 calc R U P B 1
H42D H 0.272996 0.620514 0.958006 0.063 Uiso 0.455(16) 1 calc R U P B 1
C43' C 0.3192(7) 0.6995(7) 0.9613(9) 0.067(5) Uani 0.455(16) 1 d D U P B 1
H43D H 0.342143 0.689427 0.974979 0.100 Uiso 0.455(16) 1 calc R U P B 1
H43E H 0.325431 0.719109 0.938386 0.100 Uiso 0.455(16) 1 calc R U P B 1
H43F H 0.303752 0.709969 0.986667 0.100 Uiso 0.455(16) 1 calc R U P B 1
C44' C 0.2641(6) 0.6852(7) 0.9164(9) 0.060(5) Uani 0.455(16) 1 d D U P B 1
H44D H 0.250032 0.665641 0.900002 0.089 Uiso 0.455(16) 1 calc R U P B 1
H44E H 0.248887 0.695658 0.941964 0.089 Uiso 0.455(16) 1 calc R U P B 1
H44F H 0.270566 0.704799 0.893683 0.089 Uiso 0.455(16) 1 calc R U P B 1
N5 N 0.3384(5) 0.6065(6) 0.9278(7) 0.057(4) Uani 0.545(16) 1 d D U P B 2
N6 N 0.2956(6) 0.6710(5) 0.9298(8) 0.051(3) Uani 0.545(16) 1 d D U P B 2
C39 C 0.3734(6) 0.6117(6) 0.9549(8) 0.062(6) Uani 0.545(16) 1 d D U P B 2
H39A H 0.373640 0.636565 0.969256 0.093 Uiso 0.545(16) 1 calc R U P B 2
H39B H 0.375027 0.592906 0.980055 0.093 Uiso 0.545(16) 1 calc R U P B 2
H39C H 0.394737 0.609154 0.933480 0.093 Uiso 0.545(16) 1 calc R U P B 2
C40 C 0.3390(7) 0.5688(6) 0.9066(8) 0.068(6) Uani 0.545(16) 1 d D U P B 2
H40A H 0.316049 0.564798 0.888483 0.101 Uiso 0.545(16) 1 calc R U P B 2
H40B H 0.360443 0.566467 0.885409 0.101 Uiso 0.545(16) 1 calc R U P B 2
H40C H 0.340733 0.550219 0.931985 0.101 Uiso 0.545(16) 1 calc R U P B 2
C41 C 0.3065(6) 0.6086(5) 0.9618(7) 0.069(5) Uani 0.545(16) 1 d D U P B 2
H41A H 0.283943 0.597801 0.947078 0.083 Uiso 0.545(16) 1 calc R U P B 2
H41B H 0.312292 0.594151 0.990882 0.083 Uiso 0.545(16) 1 calc R U P B 2
C42 C 0.2997(7) 0.6484(5) 0.9745(8) 0.056(3) Uani 0.545(16) 1 d D U P B 2
H42A H 0.320709 0.657998 0.993540 0.067 Uiso 0.545(16) 1 calc R U P B 2
H42B H 0.276762 0.650422 0.993807 0.067 Uiso 0.545(16) 1 calc R U P B 2
C43 C 0.3027(6) 0.7105(5) 0.9434(8) 0.062(4) Uani 0.545(16) 1 d D U P B 2
H43A H 0.328300 0.713029 0.954790 0.093 Uiso 0.545(16) 1 calc R U P B 2
H43B H 0.298913 0.726546 0.915734 0.093 Uiso 0.545(16) 1 calc R U P B 2
H43C H 0.285431 0.717744 0.968763 0.093 Uiso 0.545(16) 1 calc R U P B 2
C44 C 0.2569(5) 0.6677(5) 0.9128(7) 0.053(4) Uani 0.545(16) 1 d D U P B 2
H44A H 0.251924 0.641831 0.903725 0.080 Uiso 0.545(16) 1 calc R U P B 2
H44B H 0.239802 0.675069 0.938218 0.080 Uiso 0.545(16) 1 calc R U P B 2
H44C H 0.253284 0.683871 0.885188 0.080 Uiso 0.545(16) 1 calc R U P B 2
C45 C 0.40025(17) 0.6907(2) 0.63011(19) 0.098(4) Uani 1 1 d G U . . .
C46 C 0.36918(18) 0.6724(2) 0.61226(16) 0.077(3) Uani 1 1 d G U . D .
H46 H 0.365708 0.670355 0.578887 0.093 Uiso 1 1 calc R U . . .
C47 C 0.34318(14) 0.65725(18) 0.6432(2) 0.050(2) Uani 1 1 d G U . D .
H47 H 0.321938 0.644788 0.631020 0.060 Uiso 1 1 calc R U . . .
C48 C 0.34825(15) 0.66030(19) 0.69205(19) 0.067(3) Uani 1 1 d G U . D .
H48 H 0.330481 0.649922 0.713216 0.081 Uiso 1 1 calc R U . . .
C49 C 0.37932(16) 0.67854(19) 0.70991(16) 0.056(2) Uani 1 1 d G U . D .
H49 H 0.382793 0.680624 0.743278 0.067 Uiso 1 1 calc R U . . .
C50 C 0.40532(14) 0.69373(18) 0.6789(2) 0.0440(19) Uani 1 1 d G U . D .
C51 C 0.5324(2) 0.6956(2) 0.5095(3) 0.045(2) Uani 1 1 d . . . . .
H51A H 0.507626 0.706727 0.503968 0.054 Uiso 1 1 calc R U . C 1
H51B H 0.535978 0.674003 0.488207 0.054 Uiso 1 1 calc R U . C 1
O4' O 0.4379(3) 0.6866(3) 0.6048(4) 0.041(2) Uani 0.5 1 d . U P D 1
O6' O 0.4475(3) 0.7420(3) 0.5314(4) 0.042(2) Uani 0.5 1 d . U P D 1
C54 C 0.4370(4) 0.6797(4) 0.5535(6) 0.039(3) Uani 0.5 1 d . U P D 1
H54A H 0.462514 0.673157 0.543227 0.046 Uiso 0.5 1 calc R U P D 1
H54B H 0.421175 0.657607 0.547833 0.046 Uiso 0.5 1 calc R U P D 1
C52 C 0.5650(4) 0.7254(5) 0.5042(6) 0.043(4) Uani 0.5 1 d . . P E 1
H52A H 0.588541 0.715513 0.517212 0.052 Uiso 0.5 1 calc R U P E 1
H52B H 0.568810 0.731927 0.470332 0.052 Uiso 0.5 1 calc R U P E 1
O4 O 0.4150(3) 0.7243(3) 0.6071(4) 0.041(2) Uani 0.5 1 d . U P D 2
O6 O 0.4688(3) 0.7050(3) 0.5336(4) 0.038(2) Uani 0.5 1 d . U P D 2
C55 C 0.4085(4) 0.7262(5) 0.5577(6) 0.044(3) Uani 0.5 1 d . U P D 2
H55A H 0.381541 0.722026 0.552777 0.053 Uiso 0.5 1 calc R U P D 2
H55B H 0.413761 0.752014 0.547642 0.053 Uiso 0.5 1 calc R U P D 2
C53 C 0.4906(4) 0.6788(4) 0.5087(6) 0.037(3) Uani 0.5 1 d . . P D 2
H53A H 0.481581 0.675993 0.475630 0.044 Uiso 0.5 1 calc R U P D 2
H53B H 0.489745 0.654241 0.524555 0.044 Uiso 0.5 1 calc R U P D 2
O5 O 0.4367(2) 0.7122(2) 0.6942(2) 0.077(2) Uani 1 1 d . . . . .
C56 C 0.4261(3) 0.7042(3) 0.5286(4) 0.065(3) Uani 1 1 d . U . . .
H56A H 0.399695 0.708938 0.536511 0.078 Uiso 1 1 calc R U . D 1
H56B H 0.426919 0.695413 0.495251 0.078 Uiso 1 1 calc R U . D 1
N9 N 0.2616(4) 0.5746(4) 0.8245(4) 0.099(4) Uani 1 1 d . U . . .
O1 O 0.2513(3) 0.5509(3) 0.8538(4) 0.111(3) Uani 1 1 d . U . . .
O2 O 0.2662(5) 0.5650(5) 0.7822(5) 0.198(7) Uani 1 1 d . U . . .
O3 O 0.2623(3) 0.6075(3) 0.8324(4) 0.109(3) Uani 1 1 d . U . . .
N10A N 0.5021(15) 0.4607(15) 0.8205(19) 0.140(19) Uani 0.226(16) 1 d D U P F 1
O7A O 0.4778(13) 0.4818(13) 0.8037(18) 0.122(17) Uani 0.226(16) 1 d D U P F 1
O8A O 0.5139(18) 0.4350(15) 0.795(2) 0.18(2) Uani 0.226(16) 1 d D U P F 1
O9A O 0.5239(18) 0.474(2) 0.851(2) 0.20(2) Uani 0.226(16) 1 d D U P F 1
N10B N 0.4455(6) 0.5227(6) 0.8445(8) 0.117(7) Uani 0.590(10) 1 d D U P G 2
O7B O 0.4183(5) 0.5324(5) 0.8674(7) 0.123(6) Uani 0.590(10) 1 d D U P G 2
O8B O 0.4421(6) 0.5011(6) 0.8104(7) 0.132(7) Uani 0.590(10) 1 d D U P G 2
O9B O 0.4764(5) 0.5354(7) 0.8559(8) 0.163(9) Uani 0.590(10) 1 d D U P G 2
N10C N 0.4934(11) 0.4824(15) 0.827(3) 0.124(18) Uani 0.184(16) 1 d D U P H 3
O7C O 0.4624(12) 0.467(2) 0.822(3) 0.19(3) Uani 0.184(16) 1 d D U P H 3
O8C O 0.5218(11) 0.4638(12) 0.8200(14) 0.067(12) Uani 0.184(16) 1 d D U P H 3
O9C O 0.4954(17) 0.5116(14) 0.851(2) 0.14(2) Uani 0.184(16) 1 d D U P H 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N7' 1.959(12) . ?
Pd1 N3 2.030(8) 10_577 ?
Pd1 N1 2.031(7) . ?
Pd1 N8' 2.03(3) . ?
Pd1 N8 2.07(3) . ?
Pd1 N7 2.278(18) . ?
Pd2 N5 1.96(2) . ?
Pd2 N4 2.022(7) 15_656 ?
Pd2 N6 2.03(3) . ?
Pd2 N2 2.035(7) . ?
Pd2 N6' 2.08(3) . ?
Pd2 N5' 2.19(3) . ?
Cs1 O4 3.233(11) 4_665 ?
Cs1 O4 3.233(11) 10_577 ?
Cs1 O4 3.233(11) 15_656 ?
Cs1 O4 3.233(11) . ?
Cs1 O6 3.239(11) 15_656 ?
Cs1 O6 3.239(11) 10_577 ?
Cs1 O6 3.239(11) 4_665 ?
Cs1 O6 3.239(11) . ?
Cs1 O4' 3.241(11) . ?
Cs1 O4' 3.241(11) 4_665 ?
Cs1 O4' 3.241(11) 10_577 ?
Cs1 O4' 3.241(11) 15_656 ?
N1 C5 1.284(14) . ?
N1 C1 1.356(16) . ?
N2 C27 1.333(11) . ?
N2 C23 1.345(11) . ?
N3 C18 1.317(13) . ?
N3 C22 1.347(14) . ?
N4 C28 1.338(11) . ?
N4 C32 1.351(12) . ?
C1 C2 1.338(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.331(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.358(14) . ?
C3 C6 1.479(11) . ?
C4 C5 1.354(14) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.400(12) . ?
C6 C11 1.408(12) . ?
C7 C8 1.389(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(11) . ?
C8 C12 1.467(12) . ?
C9 C10 1.363(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(11) . ?
C10 C25 1.486(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(11) . ?
C12 C17 1.425(12) . ?
C13 C14 1.388(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.418(13) . ?
C14 C30 1.479(12) . ?
C15 C16 1.401(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.364(12) . ?
C16 C20 1.468(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.313(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(14) . ?
C21 C22 1.349(15) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.389(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(11) . ?
C26 C27 1.383(12) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.425(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.343(12) . ?
C29 H29 0.9500 . ?
C30 C31 1.433(12) . ?
C31 C32 1.366(13) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C35 N7 1.502(10) . ?
C35 C36 1.504(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N8 1.504(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N8 1.492(13) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N8 1.480(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N7 C33 1.457(16) . ?
N7 C34 1.494(17) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35' C36' 1.482(19) . ?
C35' N7' 1.502(11) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36' N8' 1.505(10) . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C37' N8' 1.490(18) . ?
C37' H37D 0.9800 . ?
C37' H37E 0.9800 . ?
C37' H37F 0.9800 . ?
C38' N8' 1.478(18) . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
N7' C33' 1.493(16) . ?
N7' C34' 1.493(16) . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
N5' C40' 1.458(18) . ?
N5' C39' 1.485(18) . ?
N5' C41' 1.500(11) . ?
N6' C44' 1.475(18) . ?
N6' C43' 1.496(18) . ?
N6' C42' 1.505(10) . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41' C42' 1.486(18) . ?
C41' H41C 0.9900 . ?
C41' H41D 0.9900 . ?
C42' H42C 0.9900 . ?
C42' H42D 0.9900 . ?
C43' H43D 0.9800 . ?
C43' H43E 0.9800 . ?
C43' H43F 0.9800 . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
N5 C40 1.480(17) . ?
N5 C39 1.485(16) . ?
N5 C41 1.499(10) . ?
N6 C44 1.477(16) . ?
N6 C43 1.493(17) . ?
N6 C42 1.504(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.496(17) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C45 O4 1.472(11) . ?
C45 O4' 1.536(11) . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 O5 1.377(7) . ?
C51 O5 1.355(11) 15_656 ?
C51 C52 1.593(18) . ?
C51 C53 1.623(17) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
O4' C54 1.47(2) . ?
O6' C52 1.47(2) 4_665 ?
O6' C56 1.563(14) . ?
C54 C56 1.193(19) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O4 C55 1.41(2) . ?
O6 C53 1.411(17) . ?
O6 C56 1.544(14) . ?
C55 C56 1.304(19) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
N9 O3 1.205(15) . ?
N9 O1 1.240(14) . ?
N9 O2 1.251(16) . ?
N10A O8A 1.243(19) . ?
N10A O7A 1.250(19) . ?
N10A O9A 1.257(19) . ?
N10B O7B 1.222(15) . ?
N10B O8B 1.241(15) . ?
N10B O9B 1.245(15) . ?
N10C O8C 1.238(19) . ?
N10C O9C 1.249(19) . ?
N10C O7C 1.250(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7' Pd1 N1 95.4(4) . . ?
N3 Pd1 N1 83.5(3) 10_577 . ?
N7' Pd1 N8' 80.5(7) . . ?
N3 Pd1 N8' 100.6(6) 10_577 . ?
N1 Pd1 N8' 175.9(6) . . ?
N3 Pd1 N8 93.1(6) 10_577 . ?
N1 Pd1 N8 176.6(6) . . ?
N3 Pd1 N7 165.1(5) 10_577 . ?
N1 Pd1 N7 93.6(5) . . ?
N8 Pd1 N7 89.6(7) . . ?
N5 Pd2 N4 93.0(5) . 15_656 ?
N5 Pd2 N6 88.4(7) . . ?
N4 Pd2 N6 178.1(6) 15_656 . ?
N5 Pd2 N2 178.8(7) . . ?
N4 Pd2 N2 87.0(3) 15_656 . ?
N6 Pd2 N2 91.6(6) . . ?
N4 Pd2 N6' 175.7(6) 15_656 . ?
N2 Pd2 N6' 96.6(6) . . ?
N4 Pd2 N5' 92.8(6) 15_656 . ?
N2 Pd2 N5' 175.7(7) . . ?
N6' Pd2 N5' 83.5(8) . . ?
O4 Cs1 O4 91.39(6) 4_665 10_577 ?
O4 Cs1 O4 162.1(4) 4_665 . ?
O4 Cs1 O4 91.39(6) 10_577 . ?
O4 Cs1 O4 91.39(7) 15_656 . ?
O4 Cs1 O6 119.9(3) 4_665 10_577 ?
O4 Cs1 O6 53.5(3) 10_577 10_577 ?
O4 Cs1 O6 110.3(3) 15_656 10_577 ?
O4 Cs1 O6 75.5(3) . 10_577 ?
O6 Cs1 O6 75.0(4) 15_656 10_577 ?
O4 Cs1 O6 53.5(3) 4_665 4_665 ?
O4 Cs1 O6 75.5(3) 10_577 4_665 ?
O4 Cs1 O6 119.9(3) 15_656 4_665 ?
O4 Cs1 O6 110.3(3) . 4_665 ?
O6 Cs1 O6 129.0(2) 15_656 4_665 ?
O6 Cs1 O6 129.0(2) 10_577 4_665 ?
O4 Cs1 O6 110.3(3) 4_665 . ?
O4 Cs1 O6 119.9(3) 10_577 . ?
O4 Cs1 O6 75.5(3) 15_656 . ?
O4 Cs1 O6 53.6(3) . . ?
O6 Cs1 O6 129.0(2) 15_656 . ?
O6 Cs1 O6 129.0(2) 10_577 . ?
O6 Cs1 O6 75.0(4) 4_665 . ?
O4 Cs1 O4' 28.4(2) 4_665 4_665 ?
O4 Cs1 O4' 63.9(3) 10_577 4_665 ?
O4 Cs1 O4' 119.7(2) 15_656 4_665 ?
O4 Cs1 O4' 145.6(3) . 4_665 ?
O6 Cs1 O4' 92.1(3) 15_656 4_665 ?
O6 Cs1 O4' 103.9(3) 10_577 4_665 ?
O6 Cs1 O4' 43.2(3) 4_665 4_665 ?
O6 Cs1 O4' 116.9(3) . 4_665 ?
O4' Cs1 O4' 159.9(4) . 4_665 ?
O4 Cs1 O4' 119.7(2) 4_665 10_577 ?
O4 Cs1 O4' 28.4(2) 10_577 10_577 ?
O4 Cs1 O4' 145.6(3) 15_656 10_577 ?
O4 Cs1 O4' 63.9(3) . 10_577 ?
O6 Cs1 O4' 116.9(3) 15_656 10_577 ?
O6 Cs1 O4' 43.2(3) 10_577 10_577 ?
O6 Cs1 O4' 92.1(3) 4_665 10_577 ?
O6 Cs1 O4' 103.9(3) . 10_577 ?
O4' Cs1 O4' 91.75(7) . 10_577 ?
O4' Cs1 O4' 91.75(7) 4_665 10_577 ?
O4' Cs1 O4' 91.75(7) . 15_656 ?
O4' Cs1 O4' 91.75(7) 4_665 15_656 ?
O4' Cs1 O4' 159.9(4) 10_577 15_656 ?
C5 N1 C1 114.2(9) . . ?
C5 N1 Pd1 122.6(8) . . ?
C1 N1 Pd1 122.7(8) . . ?
C27 N2 C23 118.8(7) . . ?
C27 N2 Pd2 122.5(5) . . ?
C23 N2 Pd2 118.5(6) . . ?
C18 N3 C22 114.2(9) . . ?
C18 N3 Pd1 123.0(7) . 15_656 ?
C22 N3 Pd1 120.6(7) . 15_656 ?
C28 N4 C32 118.9(7) . . ?
C28 N4 Pd2 119.9(6) . 10_577 ?
C32 N4 Pd2 121.0(6) . 10_577 ?
C2 C1 N1 121.2(12) . . ?
C2 C1 H1 119.4 . . ?
N1 C1 H1 119.4 . . ?
C3 C2 C1 124.7(12) . . ?
C3 C2 H2 117.6 . . ?
C1 C2 H2 117.6 . . ?
C2 C3 C4 113.4(9) . . ?
C2 C3 C6 123.7(9) . . ?
C4 C3 C6 122.9(9) . . ?
C5 C4 C3 120.6(11) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 125.8(12) . . ?
N1 C5 H5 117.1 . . ?
C4 C5 H5 117.1 . . ?
C7 C6 C11 118.2(7) . . ?
C7 C6 C3 120.9(8) . . ?
C11 C6 C3 120.9(8) . . ?
C8 C7 C6 122.3(7) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C7 C8 C9 117.1(7) . . ?
C7 C8 C12 121.3(7) . . ?
C9 C8 C12 121.6(7) . . ?
C10 C9 C8 121.6(7) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 120.7(7) . . ?
C9 C10 C25 120.7(7) . . ?
C11 C10 C25 118.6(7) . . ?
C10 C11 C6 120.1(8) . . ?
C10 C11 H11 119.9 . . ?
C6 C11 H11 119.9 . . ?
C13 C12 C17 117.0(8) . . ?
C13 C12 C8 120.8(7) . . ?
C17 C12 C8 122.2(7) . . ?
C14 C13 C12 121.4(8) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 119.5(7) . . ?
C13 C14 C30 122.1(9) . . ?
C15 C14 C30 118.4(8) . . ?
C16 C15 C14 120.3(8) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 118.5(8) . . ?
C17 C16 C20 121.2(8) . . ?
C15 C16 C20 120.3(8) . . ?
C16 C17 C12 123.3(8) . . ?
C16 C17 H17 118.4 . . ?
C12 C17 H17 118.4 . . ?
N3 C18 C19 123.8(10) . . ?
N3 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C20 C19 C18 120.4(10) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 117.4(9) . . ?
C19 C20 C16 121.8(8) . . ?
C21 C20 C16 120.8(8) . . ?
C22 C21 C20 119.3(11) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
N3 C22 C21 124.7(11) . . ?
N3 C22 H22 117.6 . . ?
C21 C22 H22 117.6 . . ?
N2 C23 C24 121.6(9) . . ?
N2 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 119.7(8) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 118.1(8) . . ?
C24 C25 C10 120.6(7) . . ?
C26 C25 C10 121.3(8) . . ?
C27 C26 C25 118.6(9) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
N2 C27 C26 123.2(7) . . ?
N2 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
N4 C28 C29 120.9(9) . . ?
N4 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 120.7(8) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 117.6(8) . . ?
C29 C30 C14 122.0(8) . . ?
C31 C30 C14 120.4(8) . . ?
C32 C31 C30 119.2(8) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
N4 C32 C31 122.7(8) . . ?
N4 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
N7 C35 C36 130(2) . . ?
N7 C35 H35A 104.7 . . ?
C36 C35 H35A 104.7 . . ?
N7 C35 H35B 104.7 . . ?
C36 C35 H35B 104.7 . . ?
H35A C35 H35B 105.7 . . ?
C35 C36 N8 109(2) . . ?
C35 C36 H36A 109.9 . . ?
N8 C36 H36A 109.9 . . ?
C35 C36 H36B 109.9 . . ?
N8 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
N8 C37 H37A 109.5 . . ?
N8 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N8 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C38 H38A 109.5 . . ?
N8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 N7 C34 109.6(15) . . ?
C33 N7 C35 119(2) . . ?
C34 N7 C35 111(2) . . ?
C33 N7 Pd1 113.4(14) . . ?
C34 N7 Pd1 110.7(13) . . ?
C35 N7 Pd1 92.1(15) . . ?
C38 N8 C37 108.2(15) . . ?
C38 N8 C36 111(2) . . ?
C37 N8 C36 115(3) . . ?
C38 N8 Pd1 117.5(18) . . ?
C37 N8 Pd1 102.9(16) . . ?
C36 N8 Pd1 102.2(15) . . ?
N7 C33 H33A 109.5 . . ?
N7 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N7 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N7 C34 H34A 109.5 . . ?
N7 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N7 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36' C35' N7' 111.4(18) . . ?
C36' C35' H35C 109.3 . . ?
N7' C35' H35C 109.3 . . ?
C36' C35' H35D 109.3 . . ?
N7' C35' H35D 109.3 . . ?
H35C C35' H35D 108.0 . . ?
C35' C36' N8' 106(2) . . ?
C35' C36' H36C 110.6 . . ?
N8' C36' H36C 110.6 . . ?
C35' C36' H36D 110.6 . . ?
N8' C36' H36D 110.6 . . ?
H36C C36' H36D 108.7 . . ?
N8' C37' H37D 109.5 . . ?
N8' C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
N8' C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
N8' C38' H38D 109.5 . . ?
N8' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
N8' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C33' N7' C34' 107.8(13) . . ?
C33' N7' C35' 106.4(19) . . ?
C34' N7' C35' 103(2) . . ?
C33' N7' Pd1 113.1(11) . . ?
C34' N7' Pd1 110.8(12) . . ?
C35' N7' Pd1 115.1(14) . . ?
C38' N8' C37' 108.4(16) . . ?
C38' N8' C36' 110(2) . . ?
C37' N8' C36' 104(2) . . ?
C38' N8' Pd1 106.9(16) . . ?
C37' N8' Pd1 117.9(18) . . ?
C36' N8' Pd1 109.7(15) . . ?
N7' C33' H33D 109.5 . . ?
N7' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
N7' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
N7' C34' H34D 109.5 . . ?
N7' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
N7' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C40' N5' C39' 110.2(17) . . ?
C40' N5' C41' 108(3) . . ?
C39' N5' C41' 104(2) . . ?
C40' N5' Pd2 111.6(18) . . ?
C39' N5' Pd2 117.6(19) . . ?
C41' N5' Pd2 104.5(16) . . ?
C44' N6' C43' 108.3(16) . . ?
C44' N6' C42' 113(3) . . ?
C43' N6' C42' 109(2) . . ?
C44' N6' Pd2 111.6(18) . . ?
C43' N6' Pd2 106.8(19) . . ?
C42' N6' Pd2 107.7(17) . . ?
N5' C39' H39D 109.5 . . ?
N5' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
N5' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
N5' C40' H40D 109.5 . . ?
N5' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
N5' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C42' C41' N5' 110(2) . . ?
C42' C41' H41C 109.6 . . ?
N5' C41' H41C 109.6 . . ?
C42' C41' H41D 109.6 . . ?
N5' C41' H41D 109.6 . . ?
H41C C41' H41D 108.1 . . ?
C41' C42' N6' 108.8(19) . . ?
C41' C42' H42C 109.9 . . ?
N6' C42' H42C 109.9 . . ?
C41' C42' H42D 109.9 . . ?
N6' C42' H42D 109.9 . . ?
H42C C42' H42D 108.3 . . ?
N6' C43' H43D 109.5 . . ?
N6' C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
N6' C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
N6' C44' H44D 109.5 . . ?
N6' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
N6' C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C40 N5 C39 108.2(14) . . ?
C40 N5 C41 108.2(18) . . ?
C39 N5 C41 108.3(18) . . ?
C40 N5 Pd2 117.2(14) . . ?
C39 N5 Pd2 107.8(14) . . ?
C41 N5 Pd2 106.9(11) . . ?
C44 N6 C43 108.7(14) . . ?
C44 N6 C42 109(2) . . ?
C43 N6 C42 106.4(16) . . ?
C44 N6 Pd2 113.0(14) . . ?
C43 N6 Pd2 115.2(15) . . ?
C42 N6 Pd2 104.5(14) . . ?
N5 C39 H39A 109.5 . . ?
N5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C40 H40A 109.5 . . ?
N5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N5 109.0(16) . . ?
C42 C41 H41A 109.9 . . ?
N5 C41 H41A 109.9 . . ?
C42 C41 H41B 109.9 . . ?
N5 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C41 C42 N6 109.6(16) . . ?
C41 C42 H42A 109.8 . . ?
N6 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
N6 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
N6 C43 H43A 109.5 . . ?
N6 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N6 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N6 C44 H44A 109.5 . . ?
N6 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 120.0 . . ?
C46 C45 O4 121.3(6) . . ?
C50 C45 O4 108.8(6) . . ?
C46 C45 O4' 119.8(6) . . ?
C50 C45 O4' 110.4(6) . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
O5 C50 C49 123.0(5) . . ?
O5 C50 C45 117.0(5) . . ?
C49 C50 C45 120.0 . . ?
O5 C51 C52 98.4(9) 15_656 . ?
O5 C51 C53 93.3(9) 15_656 . ?
O5 C51 H51A 112.1 15_656 . ?
C52 C51 H51A 112.1 . . ?
O5 C51 H51B 112.1 15_656 . ?
C52 C51 H51B 112.1 . . ?
H51A C51 H51B 109.7 . . ?
C54 O4' C45 116.9(9) . . ?
C54 O4' Cs1 107.9(8) . . ?
C45 O4' Cs1 117.4(6) . . ?
C52 O6' C56 121.2(11) 4_665 . ?
C52 O6' Cs1 121.8(9) 4_665 . ?
C56 O6' Cs1 113.8(7) . . ?
C56 C54 O4' 117.3(13) . . ?
C56 C54 H54A 108.0 . . ?
O4' C54 H54A 108.0 . . ?
C56 C54 H54B 108.0 . . ?
O4' C54 H54B 108.0 . . ?
H54A C54 H54B 107.2 . . ?
O6' C52 C51 105.3(11) 4_665 . ?
O6' C52 H52A 110.7 4_665 . ?
C51 C52 H52A 110.7 . . ?
O6' C52 H52B 110.7 4_665 . ?
C51 C52 H52B 110.7 . . ?
H52A C52 H52B 108.8 . . ?
C55 O4 C45 114.3(10) . . ?
C55 O4 Cs1 107.3(8) . . ?
C45 O4 Cs1 120.5(6) . . ?
C53 O6 C56 119.6(10) . . ?
C53 O6 Cs1 122.4(8) . . ?
C56 O6 Cs1 115.3(7) . . ?
C56 C55 O4 120.6(14) . . ?
C56 C55 Cs1 91.6(9) . . ?
O4 C55 Cs1 52.4(7) . . ?
C56 C55 H55A 107.2 . . ?
O4 C55 H55A 107.2 . . ?
Cs1 C55 H55A 158.3 . . ?
C56 C55 H55B 107.2 . . ?
O4 C55 H55B 107.2 . . ?
Cs1 C55 H55B 76.7 . . ?
H55A C55 H55B 106.8 . . ?
O6 C53 C51 105.0(11) . . ?
O6 C53 H53A 110.7 . . ?
C51 C53 H53A 110.7 . . ?
O6 C53 H53B 110.7 . . ?
C51 C53 H53B 110.7 . . ?
H53A C53 H53B 108.8 . . ?
C51 O5 C50 124.3(6) 10_577 . ?
C51 O5 Cs1 110.1(5) 10_577 . ?
C50 O5 Cs1 125.5(4) . . ?
C55 C56 O6 114.5(11) . . ?
C54 C56 O6' 116.8(11) . . ?
C54 C56 H56A 108.1 . . ?
O6' C56 H56A 108.1 . . ?
C54 C56 H56B 108.1 . . ?
O6' C56 H56B 108.1 . . ?
H56A C56 H56B 107.3 . . ?
O3 N9 O1 124.0(13) . . ?
O3 N9 O2 116.2(15) . . ?
O1 N9 O2 118.9(15) . . ?
O8A N10A O7A 118(3) . . ?
O8A N10A O9A 118(3) . . ?
O7A N10A O9A 117(2) . . ?
O7B N10B O8B 120.5(17) . . ?
O7B N10B O9B 118.4(18) . . ?
O8B N10B O9B 121.0(17) . . ?
O8C N10C O9C 120(2) . . ?
O8C N10C O7C 119(2) . . ?
O9C N10C O7C 119(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -3.6(19) . . . . ?
Pd1 N1 C1 C2 167.9(10) . . . . ?
N1 C1 C2 C3 0(2) . . . . ?
C1 C2 C3 C4 2.0(19) . . . . ?
C1 C2 C3 C6 -178.1(12) . . . . ?
C2 C3 C4 C5 -1.1(18) . . . . ?
C6 C3 C4 C5 179.0(11) . . . . ?
C1 N1 C5 C4 4.7(19) . . . . ?
Pd1 N1 C5 C4 -166.9(11) . . . . ?
C3 C4 C5 N1 -2(2) . . . . ?
C2 C3 C6 C7 1.4(14) . . . . ?
C4 C3 C6 C7 -178.7(10) . . . . ?
C2 C3 C6 C11 -177.7(10) . . . . ?
C4 C3 C6 C11 2.1(14) . . . . ?
C11 C6 C7 C8 -0.5(12) . . . . ?
C3 C6 C7 C8 -179.6(8) . . . . ?
C6 C7 C8 C9 2.3(12) . . . . ?
C6 C7 C8 C12 -179.6(8) . . . . ?
C7 C8 C9 C10 -1.0(12) . . . . ?
C12 C8 C9 C10 -179.1(8) . . . . ?
C8 C9 C10 C11 -2.1(13) . . . . ?
C8 C9 C10 C25 -179.6(8) . . . . ?
C9 C10 C11 C6 4.0(12) . . . . ?
C25 C10 C11 C6 -178.5(7) . . . . ?
C7 C6 C11 C10 -2.7(12) . . . . ?
C3 C6 C11 C10 176.5(8) . . . . ?
C7 C8 C12 C13 26.4(12) . . . . ?
C9 C8 C12 C13 -155.6(8) . . . . ?
C7 C8 C12 C17 -151.1(8) . . . . ?
C9 C8 C12 C17 26.9(12) . . . . ?
C17 C12 C13 C14 -1.7(12) . . . . ?
C8 C12 C13 C14 -179.3(7) . . . . ?
C12 C13 C14 C15 0.9(12) . . . . ?
C12 C13 C14 C30 178.5(8) . . . . ?
C13 C14 C15 C16 0.5(12) . . . . ?
C30 C14 C15 C16 -177.2(7) . . . . ?
C14 C15 C16 C17 -1.0(12) . . . . ?
C14 C15 C16 C20 178.6(7) . . . . ?
C15 C16 C17 C12 0.1(12) . . . . ?
C20 C16 C17 C12 -179.5(7) . . . . ?
C13 C12 C17 C16 1.2(11) . . . . ?
C8 C12 C17 C16 178.8(8) . . . . ?
C22 N3 C18 C19 3(2) . . . . ?
Pd1 N3 C18 C19 166.3(11) 15_656 . . . ?
N3 C18 C19 C20 0(2) . . . . ?
C18 C19 C20 C21 -1.4(19) . . . . ?
C18 C19 C20 C16 -179.5(11) . . . . ?
C17 C16 C20 C19 14.5(14) . . . . ?
C15 C16 C20 C19 -165.1(10) . . . . ?
C17 C16 C20 C21 -163.5(10) . . . . ?
C15 C16 C20 C21 16.9(14) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C16 C20 C21 C22 177.6(12) . . . . ?
C18 N3 C22 C21 -5(2) . . . . ?
Pd1 N3 C22 C21 -168.8(12) 15_656 . . . ?
C20 C21 C22 N3 4(2) . . . . ?
C27 N2 C23 C24 -0.2(13) . . . . ?
Pd2 N2 C23 C24 174.2(7) . . . . ?
N2 C23 C24 C25 -1.9(14) . . . . ?
C23 C24 C25 C26 3.5(13) . . . . ?
C23 C24 C25 C10 -177.2(8) . . . . ?
C9 C10 C25 C24 134.3(9) . . . . ?
C11 C10 C25 C24 -43.2(12) . . . . ?
C9 C10 C25 C26 -46.4(12) . . . . ?
C11 C10 C25 C26 136.0(9) . . . . ?
C24 C25 C26 C27 -3.1(12) . . . . ?
C10 C25 C26 C27 177.6(8) . . . . ?
C23 N2 C27 C26 0.6(13) . . . . ?
Pd2 N2 C27 C26 -173.5(6) . . . . ?
C25 C26 C27 N2 1.1(13) . . . . ?
C32 N4 C28 C29 0.7(15) . . . . ?
Pd2 N4 C28 C29 176.5(7) 10_577 . . . ?
N4 C28 C29 C30 -0.5(16) . . . . ?
C28 C29 C30 C31 -0.2(15) . . . . ?
C28 C29 C30 C14 -179.6(9) . . . . ?
C13 C14 C30 C29 137.5(10) . . . . ?
C15 C14 C30 C29 -44.9(13) . . . . ?
C13 C14 C30 C31 -41.9(13) . . . . ?
C15 C14 C30 C31 135.7(10) . . . . ?
C29 C30 C31 C32 0.6(16) . . . . ?
C14 C30 C31 C32 -180.0(10) . . . . ?
C28 N4 C32 C31 -0.3(16) . . . . ?
Pd2 N4 C32 C31 -176.0(8) 10_577 . . . ?
C30 C31 C32 N4 -0.4(17) . . . . ?
N7 C35 C36 N8 -34(5) . . . . ?
C36 C35 N7 C33 -114(4) . . . . ?
C36 C35 N7 C34 117(4) . . . . ?
C36 C35 N7 Pd1 4(4) . . . . ?
C35 C36 N8 C38 168(2) . . . . ?
C35 C36 N8 C37 -69(4) . . . . ?
C35 C36 N8 Pd1 42(3) . . . . ?
N7' C35' C36' N8' 34(4) . . . . ?
C36' C35' N7' C33' -135(3) . . . . ?
C36' C35' N7' C34' 112(3) . . . . ?
C36' C35' N7' Pd1 -9(4) . . . . ?
C35' C36' N8' C38' 72(3) . . . . ?
C35' C36' N8' C37' -172(2) . . . . ?
C35' C36' N8' Pd1 -45(3) . . . . ?
C40' N5' C41' C42' -79(3) . . . . ?
C39' N5' C41' C42' 164(2) . . . . ?
Pd2 N5' C41' C42' 40(3) . . . . ?
N5' C41' C42' N6' -57(3) . . . . ?
C44' N6' C42' C41' 168(2) . . . . ?
C43' N6' C42' C41' -72(3) . . . . ?
Pd2 N6' C42' C41' 43(3) . . . . ?
C40 N5 C41 C42 -166.3(19) . . . . ?
C39 N5 C41 C42 77(2) . . . . ?
Pd2 N5 C41 C42 -39(2) . . . . ?
N5 C41 C42 N6 53(3) . . . . ?
C44 N6 C42 C41 83(2) . . . . ?
C43 N6 C42 C41 -160.0(19) . . . . ?
Pd2 N6 C42 C41 -38(2) . . . . ?
C50 C45 C46 C47 0.0 . . . . ?
O4 C45 C46 C47 -141.9(8) . . . . ?
O4' C45 C46 C47 142.7(8) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 O5 179.9(8) . . . . ?
C48 C49 C50 C45 0.0 . . . . ?
C46 C45 C50 O5 -179.9(7) . . . . ?
O4 C45 C50 O5 -33.8(8) . . . . ?
O4' C45 C50 O5 34.3(8) . . . . ?
C46 C45 C50 C49 0.0 . . . . ?
O4 C45 C50 C49 146.1(7) . . . . ?
O4' C45 C50 C49 -145.8(7) . . . . ?
C46 C45 O4' C54 28.6(12) . . . . ?
C50 C45 O4' C54 174.5(9) . . . . ?
C46 C45 O4' Cs1 159.3(3) . . . . ?
C50 C45 O4' Cs1 -54.8(7) . . . . ?
C45 O4' C54 C56 68.0(16) . . . . ?
Cs1 O4' C54 C56 -66.9(14) . . . . ?
O5 C51 C52 O6' -71.3(11) 15_656 . . 4_665 ?
C46 C45 O4 C55 -28.9(12) . . . . ?
C50 C45 O4 C55 -174.5(9) . . . . ?
C46 C45 O4 Cs1 -159.1(4) . . . . ?
C50 C45 O4 Cs1 55.3(7) . . . . ?
C45 O4 C55 C56 -70.9(17) . . . . ?
Cs1 O4 C55 C56 65.5(15) . . . . ?
C45 O4 C55 Cs1 -136.4(11) . . . . ?
C56 O6 C53 C51 163.2(9) . . . . ?
Cs1 O6 C53 C51 -36.2(14) . . . . ?
O5 C51 C53 O6 74.7(11) 15_656 . . . ?
C49 C50 O5 C51 0.0(13) . . . 10_577 ?
C45 C50 O5 C51 179.9(8) . . . 10_577 ?
C49 C50 O5 Cs1 -179.5(4) . . . . ?
C45 C50 O5 Cs1 0.4(9) . . . . ?
O4' C54 C56 O6' 58.3(16) . . . . ?
O4 C55 C56 O6 -53.3(19) . . . . ?
Cs1 C55 C56 O6 -7.1(11) . . . . ?
C53 O6 C56 C55 171.4(14) . . . . ?
Cs1 O6 C56 C55 9.4(14) . . . . ?
C52 O6' C56 C54 -176.6(13) 4_665 . . . ?
Cs1 O6' C56 C54 -16.5(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C27 H27 O3 0.95 2.59 3.444(11) 149.8 . yes
C38^a H38C^a N3 0.98 2.61 3.13(2) 113.7 10_577 yes
C33^a H33B^a O2 0.98 2.63 3.26(2) 122.4 13_566 yes
C34^a H34B^a O1 0.98 2.43 3.33(3) 152.4 11_667 yes
C34'^b H34F^b N1 0.98 2.58 3.09(3) 112.8 . yes
C40'^a H40D^a O1 0.98 2.58 3.34(3) 134.5 . yes
C43'^a H43F^a O7A^a 0.98 2.37 3.34(5) 172.4 6_544 yes
C43'^a H43F^a O8A^a 0.98 2.57 3.31(7) 131.6 6_544 yes
C44'^a H44F^a N2 0.98 2.61 3.17(3) 116.6 . yes
C40^b H40A^b N9 0.98 2.68 3.62(3) 160.7 . yes
C40^b H40A^b O1 0.98 2.58 3.55(3) 170.7 . yes
C40^b H40B^b N4 0.98 2.59 3.07(3) 110.5 15_656 yes
C40^b H40B^b O7B^b 0.98 2.47 3.33(3) 146.4 . yes
C42^b H42B^b O8B^b 0.99 2.60 3.41(3) 139.4 6_544 yes
C44^b H44A^b O3 0.98 2.39 3.14(2) 133.0 . yes
C51 H51A^a O6'^a 0.99 2.62 3.536(13) 153.1 . yes

_refine_diff_density_max         1.632
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.130



# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: These reflections are cut by the beamstop.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2423283'
loop_
_audit_author_name
_audit_author_address
'Dr. Shobhana Krishnaswamy'
;IIT Madras
India
;
_audit_update_record             
;
2025-02-12 deposited with the CCDC.	2025-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C176 H216 F84 N32 P16 Pd8'
_chemical_formula_weight         5722.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'y, -x, z'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'-y, x, -z'
'x, y, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'

_cell_length_a                   30.9423(6)
_cell_length_b                   30.9423(6)
_cell_length_c                   19.3961(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18570.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    149(2)
_cell_measurement_reflns_used    8356
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      64.89

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_F_000             5720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.202
_exptl_absorpt_coefficient_mu    4.383
_shelx_estimated_absorpt_T_min   0.318
_shelx_estimated_absorpt_T_max   0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2457
_exptl_absorpt_correction_T_max  0.4649
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector 
 scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      149(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63473
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_av_R_equivalents  0.1440
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.689
_diffrn_reflns_theta_max         65.240
_diffrn_reflns_theta_full        65.240
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             8051
_reflns_number_gt                3217
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8051
_refine_ls_number_parameters     372
_refine_ls_number_restraints     243
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.1080
_refine_ls_wR_factor_ref         0.3819
_refine_ls_wR_factor_gt          0.3261
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.49999(3) 0.80617(3) 0.19644(4) 0.1218(5) Uani 1 1 d . . . . .
C1 C 0.4441(4) 0.7307(5) 0.2146(6) 0.137(4) Uani 1 1 d . U . . .
H1 H 0.456542 0.721591 0.172262 0.164 Uiso 1 1 calc R U . . .
C2 C 0.4145(4) 0.7042(4) 0.2497(6) 0.127(3) Uani 1 1 d . U . . .
H2 H 0.405045 0.678388 0.227902 0.152 Uiso 1 1 calc R U . . .
C3 C 0.3989(4) 0.7138(5) 0.3134(6) 0.127(3) Uani 1 1 d . U . . .
C4 C 0.4112(4) 0.7528(5) 0.3414(6) 0.140(4) Uani 1 1 d . U . . .
H4 H 0.400513 0.761123 0.385349 0.168 Uiso 1 1 calc R U . . .
C5 C 0.4399(4) 0.7807(4) 0.3052(6) 0.133(3) Uani 1 1 d . U . . .
H5 H 0.448898 0.807212 0.325223 0.160 Uiso 1 1 calc R U . . .
C6 C 0.3693(2) 0.6853(2) 0.3533(4) 0.137(4) Uani 1 1 d G . . . .
C7 C 0.3411(3) 0.6586(3) 0.3176(3) 0.133(4) Uani 1 1 d G . . . .
H7 H 0.340554 0.659032 0.268588 0.160 Uiso 1 1 calc R U . . .
C8 C 0.3136(2) 0.6311(2) 0.3534(4) 0.141(4) Uani 1 1 d G . . . .
C9 C 0.3143(2) 0.6303(2) 0.4251(4) 0.135(4) Uani 1 1 d G . . . .
H9 H 0.295506 0.611556 0.449594 0.162 Uiso 1 1 calc R U . . .
C10 C 0.3425(3) 0.6571(3) 0.4608(3) 0.116(3) Uani 1 1 d G . . . .
C11 C 0.3700(2) 0.6846(2) 0.4250(4) 0.129(3) Uani 1 1 d G . . . .
H11 H 0.389333 0.702954 0.449418 0.155 Uiso 1 1 calc R U . . .
C12 C 0.5602(4) 0.7811(5) 0.3057(6) 0.138(4) Uani 1 1 d . U . . .
H12 H 0.551870 0.807969 0.325333 0.165 Uiso 1 1 calc R U . . .
C13 C 0.5872(4) 0.7532(4) 0.3411(6) 0.141(4) Uani 1 1 d . U . . .
H13 H 0.597795 0.761346 0.385175 0.169 Uiso 1 1 calc R U . . .
C14 C 0.5988(4) 0.7144(4) 0.3141(6) 0.133(3) Uani 1 1 d . U . . .
C15 C 0.5840(4) 0.7038(4) 0.2501(6) 0.123(3) Uani 1 1 d . U . . .
H15 H 0.592552 0.677180 0.229800 0.148 Uiso 1 1 calc R U . . .
C16 C 0.5574(4) 0.7307(5) 0.2152(6) 0.137(4) Uani 1 1 d . U . . .
H16 H 0.546622 0.722344 0.171266 0.165 Uiso 1 1 calc R U . . .
C17 C 0.5740(6) 0.8162(7) 0.1023(7) 0.221(8) Uani 1 1 d . . . . .
H17A H 0.589168 0.795185 0.131423 0.332 Uiso 1 1 calc R U . . .
H17B H 0.557063 0.800787 0.067356 0.332 Uiso 1 1 calc R U . . .
H17C H 0.595125 0.834961 0.079549 0.332 Uiso 1 1 calc R U . . .
C18 C 0.5721(6) 0.8684(6) 0.1919(7) 0.201(7) Uani 1 1 d . . . . .
H18A H 0.552907 0.886075 0.220626 0.302 Uiso 1 1 calc R U . . .
H18B H 0.589443 0.849470 0.221321 0.302 Uiso 1 1 calc R U . . .
H18C H 0.591187 0.887331 0.165180 0.302 Uiso 1 1 calc R U . . .
C19 C 0.5217(5) 0.8742(6) 0.1039(8) 0.197(5) Uani 1 1 d D U . . .
H19A H 0.530150 0.903059 0.121247 0.236 Uiso 1 1 calc R U . . .
H19B H 0.531780 0.872255 0.055561 0.236 Uiso 1 1 calc R U . . .
C20 C 0.4758(5) 0.8724(6) 0.1031(8) 0.198(5) Uani 1 1 d D U . . .
H20A H 0.465005 0.901415 0.116065 0.237 Uiso 1 1 calc R U . . .
H20B H 0.466735 0.867226 0.054869 0.237 Uiso 1 1 calc R U . . .
C21 C 0.4258(5) 0.8662(6) 0.1957(7) 0.182(6) Uani 1 1 d . . . . .
H21A H 0.410425 0.845582 0.225069 0.272 Uiso 1 1 calc R U . . .
H21B H 0.444017 0.884905 0.224362 0.272 Uiso 1 1 calc R U . . .
H21C H 0.404879 0.883946 0.170447 0.272 Uiso 1 1 calc R U . . .
C22 C 0.4260(6) 0.8137(6) 0.1017(7) 0.206(7) Uani 1 1 d . . . . .
H22A H 0.411062 0.792711 0.131116 0.309 Uiso 1 1 calc R U . . .
H22B H 0.404673 0.831406 0.077327 0.309 Uiso 1 1 calc R U . . .
H22C H 0.443931 0.798243 0.068026 0.309 Uiso 1 1 calc R U . . .
N1 N 0.4544(3) 0.7691(3) 0.2417(4) 0.127(3) Uani 1 1 d . U . . .
N2 N 0.5460(3) 0.7692(3) 0.2423(5) 0.128(3) Uani 1 1 d . U . . .
N3 N 0.5457(4) 0.8418(4) 0.1441(6) 0.154(4) Uani 1 1 d D U . . .
N4 N 0.4539(4) 0.8419(4) 0.1449(6) 0.158(4) Uani 1 1 d D U . . .
P1 P 0.34170(17) 0.8985(2) 0.000000 0.1558(19) Uani 1 2 d S T P . .
F1 F 0.2907(3) 0.8913(4) 0.000000 0.178(4) Uani 1 2 d S T P . .
F2 F 0.3486(4) 0.8488(5) 0.000000 0.216(6) Uani 1 2 d S T P . .
F3 F 0.3421(3) 0.8982(4) 0.0779(5) 0.255(6) Uani 1 1 d . . . . .
F4 F 0.3920(4) 0.9036(4) 0.000000 0.194(4) Uani 1 2 d S T P . .
F5 F 0.3363(5) 0.9472(5) 0.000000 0.323(13) Uani 1 2 d S T P . .
P2 P 0.3980(2) 0.84121(18) 0.500000 0.1591(19) Uani 1 2 d S TU P . .
F6 F 0.3910(4) 0.7904(3) 0.500000 0.165(4) Uani 1 2 d S TU P . .
F7 F 0.3987(4) 0.8413(3) 0.5790(5) 0.236(5) Uani 1 1 d . U . . .
F8 F 0.4048(4) 0.8934(3) 0.500000 0.189(4) Uani 1 2 d S TU P . .
F9 F 0.4479(5) 0.8351(5) 0.500000 0.281(8) Uani 1 2 d S TU P . .
F10 F 0.3468(5) 0.8487(4) 0.500000 0.214(5) Uani 1 2 d S TU P . .
P3 P 0.4992(2) 0.7097(3) 0.000000 0.194(2) Uani 1 2 d DS TU P . .
F11 F 0.4999(5) 0.6577(4) 0.000000 0.309(8) Uani 1 2 d DS TU P . .
F12 F 0.4963(5) 0.7103(5) 0.0773(5) 0.381(7) Uani 1 1 d D U . . .
F13 F 0.5498(4) 0.7125(6) 0.000000 0.333(8) Uani 1 2 d DS TU P . .
F14 F 0.4477(4) 0.7103(5) 0.000000 0.311(8) Uani 1 2 d DS TU P . .
F15 F 0.4977(5) 0.7623(4) 0.000000 0.353(9) Uani 1 2 d DS TU P . .
P4 P 0.500000 1.000000 0.2141(9) 0.366(7) Uani 1 2 d DS TU P . .
F17 F 0.5083(15) 1.0233(11) 0.1404(13) 0.391(12) Uani 0.5 1 d D U P . .
F16 F 0.4655(6) 1.0362(6) 0.2381(11) 0.366(7) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 2.019(9) . ?
Pd1 N2 2.032(9) . ?
Pd1 N3 2.062(10) . ?
Pd1 N4 2.063(11) . ?
C1 N1 1.335(14) . ?
C1 C2 1.405(15) . ?
C1 H1 0.9500 . ?
C2 C3 1.361(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(16) . ?
C3 C6 1.489(13) . ?
C4 C5 1.424(15) . ?
C4 H4 0.9500 . ?
C5 N1 1.359(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 C14 1.527(13) 2_655 ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 C10 1.519(12) 12_556 ?
C11 H11 0.9500 . ?
C12 N2 1.357(13) . ?
C12 C13 1.382(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.358(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.363(14) . ?
C15 C16 1.352(15) . ?
C15 H15 0.9500 . ?
C16 N2 1.351(14) . ?
C16 H16 0.9500 . ?
C17 N3 1.432(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N3 1.484(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.423(9) . ?
C19 N3 1.470(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N4 1.416(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N4 1.513(16) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N4 1.487(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
P1 F3 1.512(9) 12 ?
P1 F3 1.512(9) . ?
P1 F5 1.515(16) . ?
P1 F2 1.555(13) . ?
P1 F4 1.564(12) . ?
P1 F1 1.593(11) . ?
P2 F7 1.532(9) 12_556 ?
P2 F7 1.532(9) . ?
P2 F9 1.556(16) . ?
P2 F6 1.587(11) . ?
P2 F10 1.599(14) . ?
P2 F8 1.628(12) . ?
P3 F12 1.501(9) 12 ?
P3 F12 1.501(9) . ?
P3 F13 1.568(12) . ?
P3 F14 1.592(12) . ?
P3 F11 1.608(12) . ?
P3 F15 1.630(12) . ?
P4 P4 1.39(3) 14_465 ?
P4 F16 1.617(12) 4_675 ?
P4 F16 1.617(12) . ?
P4 F17 1.621(17) 4_675 ?
P4 F17 1.621(17) . ?
P4 F16 1.805(16) 14_465 ?
P4 F16 1.805(16) 15_655 ?
F17 F17 1.53(6) 4_675 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 N2 88.8(4) . . ?
N1 Pd1 N3 176.1(4) . . ?
N2 Pd1 N3 92.0(4) . . ?
N1 Pd1 N4 91.9(4) . . ?
N2 Pd1 N4 176.9(5) . . ?
N3 Pd1 N4 87.1(4) . . ?
N1 C1 C2 119.0(11) . . ?
N1 C1 H1 120.5 . . ?
C2 C1 H1 120.5 . . ?
C3 C2 C1 122.9(11) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C2 C3 C4 116.9(11) . . ?
C2 C3 C6 124.2(12) . . ?
C4 C3 C6 118.9(10) . . ?
C3 C4 C5 120.6(11) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 119.5(12) . . ?
N1 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C11 120.0 . . ?
C7 C6 C3 118.7(7) . . ?
C11 C6 C3 121.2(8) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 C14 119.9(8) . 2_655 ?
C9 C8 C14 119.9(8) . 2_655 ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C10 120.0 . 12_556 ?
C9 C10 C10 119.9 . 12_556 ?
C10 C11 C6 120.0 . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
N2 C12 C13 118.4(12) . . ?
N2 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C14 C13 C12 121.3(12) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 118.5(11) . . ?
C13 C14 C8 118.8(16) . 3_565 ?
C15 C14 C8 122.5(17) . 3_565 ?
C16 C15 C14 120.8(12) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
N2 C16 C15 120.4(11) . . ?
N2 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N3 119.0(13) . . ?
C20 C19 H19A 107.6 . . ?
N3 C19 H19A 107.6 . . ?
C20 C19 H19B 107.6 . . ?
N3 C19 H19B 107.6 . . ?
H19A C19 H19B 107.0 . . ?
N4 C20 C19 119.8(14) . . ?
N4 C20 H20A 107.4 . . ?
C19 C20 H20A 107.4 . . ?
N4 C20 H20B 107.4 . . ?
C19 C20 H20B 107.4 . . ?
H20A C20 H20B 106.9 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 N1 C5 120.8(10) . . ?
C1 N1 Pd1 120.1(8) . . ?
C5 N1 Pd1 118.3(8) . . ?
C16 N2 C12 120.5(10) . . ?
C16 N2 Pd1 120.6(8) . . ?
C12 N2 Pd1 118.1(9) . . ?
C17 N3 C19 112.7(12) . . ?
C17 N3 C18 109.0(13) . . ?
C19 N3 C18 103.3(13) . . ?
C17 N3 Pd1 113.7(10) . . ?
C19 N3 Pd1 106.2(9) . . ?
C18 N3 Pd1 111.5(8) . . ?
C20 N4 C22 110.2(13) . . ?
C20 N4 C21 108.4(13) . . ?
C22 N4 C21 109.1(12) . . ?
C20 N4 Pd1 107.7(9) . . ?
C22 N4 Pd1 111.1(9) . . ?
C21 N4 Pd1 110.4(8) . . ?
F3 P1 F3 178.7(9) 12 . ?
F3 P1 F5 90.4(6) 12 . ?
F3 P1 F5 90.4(6) . . ?
F3 P1 F2 89.6(6) 12 . ?
F3 P1 F2 89.6(6) . . ?
F5 P1 F2 178.4(8) . . ?
F3 P1 F4 89.5(4) 12 . ?
F3 P1 F4 89.5(4) . . ?
F5 P1 F4 90.6(8) . . ?
F2 P1 F4 87.8(7) . . ?
F3 P1 F1 90.4(4) 12 . ?
F3 P1 F1 90.4(4) . . ?
F5 P1 F1 91.8(8) . . ?
F2 P1 F1 89.8(7) . . ?
F4 P1 F1 177.6(9) . . ?
F7 P2 F7 178.4(11) 12_556 . ?
F7 P2 F9 89.2(5) 12_556 . ?
F7 P2 F9 89.2(5) . . ?
F7 P2 F6 90.2(4) 12_556 . ?
F7 P2 F6 90.2(4) . . ?
F9 P2 F6 90.8(8) . . ?
F7 P2 F10 90.8(5) 12_556 . ?
F7 P2 F10 90.8(5) . . ?
F9 P2 F10 178.7(9) . . ?
F6 P2 F10 90.5(7) . . ?
F7 P2 F8 89.8(4) 12_556 . ?
F7 P2 F8 89.8(4) . . ?
F9 P2 F8 89.6(8) . . ?
F6 P2 F8 179.6(8) . . ?
F10 P2 F8 89.1(7) . . ?
F12 P3 F12 173.1(12) 12 . ?
F12 P3 F13 93.3(6) 12 . ?
F12 P3 F13 93.3(6) . . ?
F12 P3 F14 86.6(6) 12 . ?
F12 P3 F14 86.6(6) . . ?
F13 P3 F14 176.1(9) . . ?
F12 P3 F11 90.7(6) 12 . ?
F12 P3 F11 90.7(6) . . ?
F13 P3 F11 92.4(8) . . ?
F14 P3 F11 91.5(8) . . ?
F12 P3 F15 89.2(6) 12 . ?
F12 P3 F15 89.2(6) . . ?
F13 P3 F15 88.4(8) . . ?
F14 P3 F15 87.7(8) . . ?
F11 P3 F15 179.2(9) . . ?
P4 P4 F16 73.2(11) 14_465 4_675 ?
P4 P4 F16 73.2(11) 14_465 . ?
F16 P4 F16 146(2) 4_675 . ?
P4 P4 F17 151.8(12) 14_465 4_675 ?
F16 P4 F17 92.9(17) 4_675 4_675 ?
F16 P4 F17 117(2) . 4_675 ?
P4 P4 F17 151.8(12) 14_465 . ?
F16 P4 F17 117(2) 4_675 . ?
F16 P4 F17 92.9(17) . . ?
F17 P4 F17 56(2) 4_675 . ?
P4 P4 F16 59.1(7) 14_465 14_465 ?
F16 P4 F16 81.5(6) 4_675 14_465 ?
F16 P4 F16 81.5(6) . 14_465 ?
F17 P4 F16 144.6(17) 4_675 14_465 ?
F17 P4 F16 95.2(14) . 14_465 ?
P4 P4 F16 59.1(7) 14_465 15_655 ?
F16 P4 F16 81.5(6) 4_675 15_655 ?
F16 P4 F16 81.5(6) . 15_655 ?
F17 P4 F16 95.2(14) 4_675 15_655 ?
F17 P4 F16 144.6(17) . 15_655 ?
F16 P4 F16 118.1(15) 14_465 15_655 ?
F17 F17 P4 61.8(12) 4_675 . ?
P4 F16 P4 47.7(13) . 14_465 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -6.5(19) . . . . ?
C1 C2 C3 C4 4.1(19) . . . . ?
C1 C2 C3 C6 -176.9(11) . . . . ?
C2 C3 C4 C5 -1.6(19) . . . . ?
C6 C3 C4 C5 179.3(10) . . . . ?
C3 C4 C5 N1 1.5(19) . . . . ?
C2 C3 C6 C7 -29.5(15) . . . . ?
C4 C3 C6 C7 149.5(10) . . . . ?
C2 C3 C6 C11 149.3(10) . . . . ?
C4 C3 C6 C11 -31.7(14) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C3 C6 C7 C8 178.8(8) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C14 -174.4(8) . . . 2_655 ?
C7 C8 C9 C10 0.0 . . . . ?
C14 C8 C9 C10 174.4(8) 2_655 . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C10 178.5 . . . 12_556 ?
C9 C10 C11 C6 0.0 . . . . ?
C10 C10 C11 C6 -178.5 12_556 . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C3 C6 C11 C10 -178.8(9) . . . . ?
N2 C12 C13 C14 -1.2(19) . . . . ?
C12 C13 C14 C15 2(2) . . . . ?
C12 C13 C14 C8 176(2) . . . 3_565 ?
C13 C14 C15 C16 -2(2) . . . . ?
C8 C14 C15 C16 -176(2) 3_565 . . . ?
C14 C15 C16 N2 2(2) . . . . ?
N3 C19 C20 N4 5(3) . . . . ?
C2 C1 N1 C5 6.2(18) . . . . ?
C2 C1 N1 Pd1 175.5(8) . . . . ?
C4 C5 N1 C1 -3.9(18) . . . . ?
C4 C5 N1 Pd1 -173.4(9) . . . . ?
C15 C16 N2 C12 -1.7(19) . . . . ?
C15 C16 N2 Pd1 -171.8(9) . . . . ?
C13 C12 N2 C16 1.2(18) . . . . ?
C13 C12 N2 Pd1 171.5(9) . . . . ?
C20 C19 N3 C17 119.4(18) . . . . ?
C20 C19 N3 C18 -123.1(17) . . . . ?
C20 C19 N3 Pd1 -6(2) . . . . ?
C19 C20 N4 C22 -122.4(18) . . . . ?
C19 C20 N4 C21 118.3(18) . . . . ?
C19 C20 N4 Pd1 -1(2) . . . . ?
P4 P4 F17 F17 180.000(16) 14_465 . . 4_675 ?
F16 P4 F17 F17 74(4) 4_675 . . 4_675 ?
F16 P4 F17 F17 -121(3) . . . 4_675 ?
F16 P4 F17 F17 157(3) 14_465 . . 4_675 ?
F16 P4 F17 F17 -42(5) 15_655 . . 4_675 ?
F16 P4 F16 P4 0.000(3) 4_675 . . 14_465 ?
F17 P4 F16 P4 151.7(15) 4_675 . . 14_465 ?
F17 P4 F16 P4 -155.0(14) . . . 14_465 ?
F16 P4 F16 P4 -60.2(7) 14_465 . . 14_465 ?
F16 P4 F16 P4 60.2(7) 15_655 . . 14_465 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 F12 0.95 2.24 3.179(17) 168.2 . yes
C4 H4 F6 0.95 2.42 3.348(12) 165.6 . yes
C4 H4 F7 0.95 2.57 3.167(16) 120.7 12_556 yes
C13 H13 F1 0.95 2.43 3.361(12) 166.5 6_655 yes
C13 H13 F3 0.95 2.60 3.200(15) 121.2 15_655 yes
C16 H16 F12 0.95 2.43 3.335(17) 160.1 . yes
C17 H17A N2 0.98 2.66 3.199(17) 115.2 . yes
C17 H17B F15 0.98 2.55 3.51(2) 165.1 . yes
C17 H17C F10 0.98 2.35 3.250(17) 151.7 6_654 yes
C18 H18A F16 0.98 2.49 3.29(3) 138.8 4_675 yes
C19 H19A F17 0.99 2.60 3.38(4) 136.0 4_675 yes
C20 H20A F17 0.99 2.52 3.34(4) 141.0 4_675 yes
C22 H22A N1 0.98 2.63 3.170(16) 114.7 . yes
C22 H22B F2 0.98 2.35 3.286(17) 158.5 . yes
C22 H22C F15 0.98 2.40 3.37(2) 170.0 . yes

_refine_diff_density_max         1.072
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.103



# start Validation Reply Form
_vrf_PLAT084_shelx               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.38 Report
RESPONSE: The crystal diffracted weakly at higher Bragg angles. Some
of the spots were weak/diffuse and the quality of the dataset 
is suboptimal.  

;
_vrf_PLAT112_shelx               
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         m        100 %Fit  
RESPONSE: Although ADDSYM suggests the presence of additional 
symmetry, it does not take into account the disordered atoms (PF6)
anions in the structure. The cavity of the cage also contains 
disordered acetonitrile and dioxane molecules. These have been omitted 
from the refinement using the SQUEEZE subroutine. Hence, the space 
group I4/m was retained.  
;
_vrf_PLAT113_shelx               
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group     I4/mmm Check 
RESPONSE: Although ADDSYM suggests the presence of additional 
symmetry, it does not take into account the disordered atoms (PF6)
anions in the structure. The cavity of the cage also contains 
disordered acetonitrile and dioxane molecules. These have been omitted 
from the refinement using the SQUEEZE subroutine. Hence, the space 
group I4/m was retained.  
;
_vrf_PLAT260_shelx               
;
PROBLEM: Large Average Ueq of Residue Including        P4      0.374 Check 
RESPONSE: Some of the PF6 anions displayed disorder which could not
be satisfactorily resolved.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2423200'
loop_
_audit_author_name
_audit_author_address
'Dr. Shobhana Krishnaswamy'
;IIT MADRAS
India
;
_audit_update_record             
;
2025-02-12 deposited with the CCDC.	2025-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C220 H272 Cs1.04 N41 O41 Pd8'
_chemical_formula_weight         5136.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   20.9332(16)
_cell_length_b                   21.1999(16)
_cell_length_c                   22.9084(16)
_cell_angle_alpha                70.521(2)
_cell_angle_beta                 69.360(2)
_cell_angle_gamma                63.971(2)
_cell_volume                     8353.4(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9408
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      25.31

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_F_000             2632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.079
_exptl_absorpt_coefficient_mu    0.587
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5368
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector 
 scaling and absorption correction 
 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. 
 & Stalke D., J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_special_details   
;
 Additional spherical absorption correction 
 applied with mu*r =  0.2000
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            301213
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_av_R_equivalents  0.1652
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.493
_diffrn_reflns_theta_max         25.417
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             30686
_reflns_number_gt                19377
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0964P)²+42.2165P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30686
_refine_ls_number_parameters     1655
_refine_ls_number_restraints     905
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.2232
_refine_ls_wR_factor_gt          0.1918
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.4663(2) 0.5294(3) 0.0282(4) 0.0397(18) Uani 0.217(13) 1 d . . . B .
Cs2 Cs 0.4656(3) 0.5292(3) 0.0793(6) 0.083(4) Uani 0.154(5) 1 d . . . B .
Cs3 Cs 0.4809(14) 0.5249(8) 0.0311(8) 0.092(5) Uani 0.156(14) 1 d . . . B .
Pd1 Pd 0.60201(3) 0.14136(3) 0.45495(2) 0.02617(13) Uani 1 1 d . . . . .
Pd2 Pd 0.00041(3) 0.42612(3) 0.35454(3) 0.04013(17) Uani 1 1 d . . . . .
Pd3 Pd 0.88979(3) -0.04660(3) -0.10299(3) 0.03129(15) Uani 1 1 d . . . . .
Pd4 Pd 0.29122(3) 0.24668(3) -0.21105(2) 0.02683(14) Uani 1 1 d . . . . .
C1 C 0.6422(4) 0.1222(4) 0.3228(3) 0.0283(15) Uani 1 1 d . . . . .
H1 H 0.687409 0.123195 0.322249 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6329(4) 0.1205(4) 0.2683(3) 0.0322(16) Uani 1 1 d . . . . .
H2 H 0.670267 0.122493 0.230067 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5680(3) 0.1158(3) 0.2674(3) 0.0253(14) Uani 1 1 d . . . . .
C4 C 0.5140(3) 0.1173(4) 0.3249(3) 0.0265(14) Uani 1 1 d . . . . .
H4 H 0.468549 0.115615 0.327060 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5268(4) 0.1211(4) 0.3784(3) 0.0288(15) Uani 1 1 d . . . . .
H5 H 0.489341 0.122762 0.416914 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5573(4) 0.1141(3) 0.2075(3) 0.0255(14) Uani 1 1 d . . . . .
C7 C 0.6161(3) 0.0852(3) 0.1607(3) 0.0267(15) Uani 1 1 d . . . . .
H7 H 0.663961 0.064505 0.167716 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6070(3) 0.0857(3) 0.1041(3) 0.0255(14) Uani 1 1 d . . . . .
C9 C 0.5360(3) 0.1181(3) 0.0939(3) 0.0253(14) Uani 1 1 d . . . . .
H9 H 0.529529 0.119621 0.054380 0.030 Uiso 1 1 calc R U . . .
C10 C 0.4756(3) 0.1477(3) 0.1395(3) 0.0173(12) Uani 1 1 d . . . . .
C11 C 0.4874(3) 0.1452(3) 0.1964(3) 0.0240(14) Uani 1 1 d . . . . .
H11 H 0.446596 0.165368 0.228600 0.029 Uiso 1 1 calc R U . . .
C12 C 0.7997(4) 0.0207(4) 0.0063(4) 0.0357(17) Uani 1 1 d . . . . .
H12 H 0.845873 0.020807 0.003977 0.043 Uiso 1 1 calc R U . . .
C13 C 0.7404(4) 0.0528(4) 0.0496(4) 0.0336(16) Uani 1 1 d . . . . .
H13 H 0.745170 0.075600 0.076341 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6720(3) 0.0521(3) 0.0548(3) 0.0266(15) Uani 1 1 d . . . . .
C15 C 0.6686(4) 0.0194(4) 0.0137(3) 0.0296(15) Uani 1 1 d . . . . .
H15 H 0.623184 0.018053 0.015535 0.036 Uiso 1 1 calc R U . . .
C16 C 0.7301(4) -0.0108(3) -0.0296(3) 0.0296(15) Uani 1 1 d . . . . .
H16 H 0.726421 -0.032339 -0.057994 0.035 Uiso 1 1 calc R U . . .
C17 C 0.3410(3) 0.2242(3) 0.1707(3) 0.0247(14) Uani 1 1 d . . . . .
H17 H 0.348683 0.228599 0.207417 0.030 Uiso 1 1 calc R U . . .
C18 C 0.4001(3) 0.1836(3) 0.1288(3) 0.0217(13) Uani 1 1 d . . . . .
C19 C 0.3861(3) 0.1794(3) 0.0752(3) 0.0229(14) Uani 1 1 d . . . . .
H19 H 0.424969 0.151115 0.046817 0.027 Uiso 1 1 calc R U . . .
C20 C 0.3172(3) 0.2151(3) 0.0619(3) 0.0235(14) Uani 1 1 d . . . . .
C21 C 0.2597(3) 0.2540(4) 0.1056(3) 0.0283(15) Uani 1 1 d . . . . .
H21 H 0.212019 0.277749 0.098036 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2716(3) 0.2581(4) 0.1592(3) 0.0299(15) Uani 1 1 d . . . . .
C23 C 0.3393(3) 0.1680(3) -0.0900(3) 0.0244(14) Uani 1 1 d . . . . .
H23 H 0.370035 0.130597 -0.112617 0.029 Uiso 1 1 calc R U . . .
C24 C 0.3484(3) 0.1606(4) -0.0324(3) 0.0278(15) Uani 1 1 d . . . . .
H24 H 0.383334 0.117864 -0.014613 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3062(4) 0.2161(4) 0.0015(3) 0.0273(15) Uani 1 1 d . . . . .
C26 C 0.2532(3) 0.2752(4) -0.0266(3) 0.0281(15) Uani 1 1 d . . . . .
H26 H 0.222111 0.313700 -0.005273 0.034 Uiso 1 1 calc R U . . .
C27 C 0.2458(4) 0.2780(4) -0.0846(3) 0.0298(15) Uani 1 1 d . . . . .
H27 H 0.208900 0.318309 -0.102300 0.036 Uiso 1 1 calc R U . . .
C28 C 0.1416(4) 0.3114(4) 0.3126(4) 0.0397(18) Uani 1 1 d . . . . .
H28 H 0.138766 0.294953 0.357050 0.048 Uiso 1 1 calc R U . . .
C29 C 0.2025(4) 0.2756(4) 0.2712(4) 0.0377(18) Uani 1 1 d . . . . .
H29 H 0.241006 0.235548 0.287116 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2079(4) 0.2982(4) 0.2056(3) 0.0346(17) Uani 1 1 d . . . . .
C31 C 0.1510(4) 0.3571(5) 0.1851(4) 0.051(2) Uani 1 1 d . . . . .
H31 H 0.153016 0.374471 0.140759 0.061 Uiso 1 1 calc R U . . .
C32 C 0.0902(4) 0.3912(5) 0.2299(5) 0.056(3) Uani 1 1 d . . . . .
H32 H 0.050945 0.431448 0.215303 0.067 Uiso 1 1 calc R U . . .
C33 C 0.6158(4) 0.2755(4) 0.3655(4) 0.0431(19) Uani 1 1 d . . . . .
H33 H 0.666718 0.247225 0.358300 0.052 Uiso 1 1 calc R U . . .
C34 C 0.5932(4) 0.3447(4) 0.3304(4) 0.0412(19) Uani 1 1 d . . . . .
H34 H 0.628574 0.363656 0.300161 0.049 Uiso 1 1 calc R U . . .
C35 C 0.5193(4) 0.3871(4) 0.3387(4) 0.044(2) Uani 1 1 d . . . . .
C36 C 0.4698(4) 0.3562(4) 0.3839(4) 0.046(2) Uani 1 1 d . . . . .
H36 H 0.418583 0.383129 0.390961 0.055 Uiso 1 1 calc R U . . .
C37 C 0.4951(4) 0.2869(4) 0.4180(4) 0.043(2) Uani 1 1 d . . . . .
H37 H 0.460881 0.266545 0.448214 0.052 Uiso 1 1 calc R U . . .
C38 C 0.4931(4) 0.4652(4) 0.3045(4) 0.0405(19) Uani 1 1 d . . . . .
C39 C 0.5391(4) 0.5028(4) 0.2869(4) 0.0362(17) Uani 1 1 d . . . . .
H39 H 0.587049 0.479845 0.293818 0.043 Uiso 1 1 calc R U . . .
C40 C 0.5120(4) 0.5776(4) 0.2578(4) 0.0400(18) Uani 1 1 d . . . . .
C41 C 0.4418(4) 0.6094(4) 0.2487(4) 0.0424(19) Uani 1 1 d . . . . .
H41 H 0.424552 0.658794 0.228445 0.051 Uiso 1 1 calc R U . . .
C42 C 0.3960(4) 0.5707(4) 0.2685(4) 0.0333(16) Uani 1 1 d . . . . .
C43 C 0.4220(4) 0.4989(4) 0.2962(4) 0.0416(19) Uani 1 1 d . . . . .
H43 H 0.391162 0.472062 0.309885 0.050 Uiso 1 1 calc R U . . .
C44 C 0.3182(4) 0.6105(4) 0.2608(4) 0.0374(17) Uani 1 1 d . . . . .
C45 C 0.2719(4) 0.5714(4) 0.2804(4) 0.0352(17) Uani 1 1 d . . . . .
H45 H 0.290136 0.521133 0.297333 0.042 Uiso 1 1 calc R U . . .
C46 C 0.1994(4) 0.6060(4) 0.2753(3) 0.0368(17) Uani 1 1 d . . . . .
C47 C 0.1723(4) 0.6807(4) 0.2510(4) 0.0425(19) Uani 1 1 d . . . . .
H47 H 0.122977 0.704792 0.247351 0.051 Uiso 1 1 calc R U . . .
C48 C 0.2181(4) 0.7187(4) 0.2324(4) 0.0405(18) Uani 1 1 d . . . . .
C49 C 0.2905(4) 0.6834(4) 0.2371(4) 0.0387(18) Uani 1 1 d . . . . .
H49 H 0.321507 0.710114 0.223800 0.046 Uiso 1 1 calc R U . . .
C50 C 0.1101(4) 0.4700(4) 0.3665(4) 0.0360(17) Uani 1 1 d . . . . .
H50 H 0.114228 0.430473 0.402014 0.043 Uiso 1 1 calc R U . . .
C51 C 0.1562(4) 0.5077(4) 0.3490(3) 0.0345(17) Uani 1 1 d . . . . .
H51 H 0.191196 0.494544 0.372410 0.041 Uiso 1 1 calc R U . . .
C52 C 0.1504(4) 0.5655(4) 0.2961(4) 0.0379(18) Uani 1 1 d . . . . .
C53 C 0.0969(4) 0.5833(5) 0.2641(4) 0.044(2) Uani 1 1 d . . . . .
H53 H 0.091058 0.622485 0.228397 0.053 Uiso 1 1 calc R U . . .
C54 C 0.0536(4) 0.5442(4) 0.2842(4) 0.0398(18) Uani 1 1 d . . . . .
H54 H 0.017538 0.556936 0.262003 0.048 Uiso 1 1 calc R U . . .
C55 C 0.1833(4) 0.9178(4) 0.1912(4) 0.0437(19) Uani 1 1 d . . . . .
H55 H 0.197674 0.949571 0.200132 0.052 Uiso 1 1 calc R U . . .
C56 C 0.2085(4) 0.8457(5) 0.2190(4) 0.046(2) Uani 1 1 d . . . . .
H56 H 0.239532 0.829013 0.247041 0.056 Uiso 1 1 calc R U . . .
C57 C 0.1893(4) 0.7964(4) 0.2067(4) 0.045(2) Uani 1 1 d . . . . .
C58 C 0.1431(5) 0.8254(4) 0.1656(4) 0.048(2) Uani 1 1 d . . . . .
H58 H 0.128427 0.794926 0.155074 0.058 Uiso 1 1 calc R U . . .
C59 C 0.1183(4) 0.8987(4) 0.1400(4) 0.045(2) Uani 1 1 d . . . . .
H59 H 0.085459 0.917258 0.113231 0.055 Uiso 1 1 calc R U . . .
C60 C 0.6767(4) 0.6271(4) 0.2196(4) 0.0421(19) Uani 1 1 d . . . . .
H60 H 0.728670 0.605455 0.209820 0.051 Uiso 1 1 calc R U . . .
C61 C 0.6364(4) 0.5873(5) 0.2272(4) 0.048(2) Uani 1 1 d . . . . .
H61 H 0.659939 0.539110 0.221611 0.058 Uiso 1 1 calc R U . . .
C62 C 0.5571(4) 0.6200(4) 0.2440(4) 0.046(2) Uani 1 1 d . . . . .
C63 C 0.5262(4) 0.6920(4) 0.2461(4) 0.049(2) Uani 1 1 d . . . . .
H63 H 0.474641 0.716522 0.253038 0.059 Uiso 1 1 calc R U . . .
C64 C 0.5715(4) 0.7285(4) 0.2378(4) 0.048(2) Uani 1 1 d . . . . .
H64 H 0.549634 0.777512 0.240848 0.057 Uiso 1 1 calc R U . . .
C65 C 0.5453(6) 0.1988(7) 0.5690(5) 0.090(4) Uani 1 1 d . U . . .
H65A H 0.552138 0.201027 0.608286 0.135 Uiso 1 1 calc R U . . .
H65B H 0.511444 0.173844 0.579725 0.135 Uiso 1 1 calc R U . . .
H65C H 0.524861 0.247648 0.544611 0.135 Uiso 1 1 calc R U . . .
C66 C 0.6636(6) 0.2003(7) 0.5143(6) 0.077(3) Uani 1 1 d . U . . .
H66A H 0.644907 0.246691 0.485742 0.115 Uiso 1 1 calc R U . . .
H66B H 0.712727 0.172117 0.492555 0.115 Uiso 1 1 calc R U . . .
H66C H 0.666019 0.208363 0.553025 0.115 Uiso 1 1 calc R U . . .
C67 C 0.6519(8) 0.0874(6) 0.5684(5) 0.087(3) Uani 1 1 d D U . . .
H67A H 0.705470 0.075601 0.552454 0.105 Uiso 1 1 calc R U . . .
H67B H 0.638667 0.089856 0.613741 0.105 Uiso 1 1 calc R U . . .
C68 C 0.6358(8) 0.0310(6) 0.5653(5) 0.086(3) Uani 1 1 d D U . . .
H68A H 0.586810 0.033496 0.593402 0.103 Uiso 1 1 calc R U . . .
H68B H 0.672202 -0.015443 0.581192 0.103 Uiso 1 1 calc R U . . .
C69 C 0.7090(5) -0.0062(5) 0.4634(5) 0.059(2) Uani 1 1 d . U . . .
H69A H 0.724526 -0.056703 0.485757 0.088 Uiso 1 1 calc R U . . .
H69B H 0.744694 0.013985 0.459597 0.088 Uiso 1 1 calc R U . . .
H69C H 0.705843 -0.002870 0.420706 0.088 Uiso 1 1 calc R U . . .
C70 C 0.5845(6) 0.0015(5) 0.5078(5) 0.075(3) Uani 1 1 d . U . . .
H70A H 0.591474 -0.010488 0.467703 0.112 Uiso 1 1 calc R U . . .
H70B H 0.534463 0.035592 0.519957 0.112 Uiso 1 1 calc R U . . .
H70C H 0.592476 -0.042250 0.541437 0.112 Uiso 1 1 calc R U . . .
C71 C -0.0219(9) 0.2874(7) 0.4042(12) 0.099(5) Uani 0.689(16) 1 d D U P A 1
H71A H -0.020441 0.284330 0.447335 0.149 Uiso 0.689(16) 1 calc R U P A 1
H71B H 0.028206 0.269972 0.378026 0.149 Uiso 0.689(16) 1 calc R U P A 1
H71C H -0.048137 0.257791 0.406276 0.149 Uiso 0.689(16) 1 calc R U P A 1
C72 C -0.0840(14) 0.3689(12) 0.3188(10) 0.100(5) Uani 0.689(16) 1 d D U P A 1
H72A H -0.126172 0.353938 0.333600 0.151 Uiso 0.689(16) 1 calc R U P A 1
H72B H -0.043237 0.336952 0.292222 0.151 Uiso 0.689(16) 1 calc R U P A 1
H72C H -0.097468 0.418352 0.293768 0.151 Uiso 0.689(16) 1 calc R U P A 1
C73 C -0.1252(7) 0.3885(10) 0.4280(10) 0.074(3) Uani 0.689(16) 1 d D U P A 1
H73A H -0.111288 0.363299 0.469113 0.089 Uiso 0.689(16) 1 calc R U P A 1
H73B H -0.165746 0.376315 0.427916 0.089 Uiso 0.689(16) 1 calc R U P A 1
C74 C -0.1500(6) 0.4686(7) 0.4205(9) 0.073(4) Uani 0.689(16) 1 d D U P A 1
H74A H -0.167069 0.494187 0.380789 0.087 Uiso 0.689(16) 1 calc R U P A 1
H74B H -0.190930 0.484589 0.457068 0.087 Uiso 0.689(16) 1 calc R U P A 1
C75 C -0.1058(9) 0.5650(6) 0.3925(10) 0.055(4) Uani 0.689(16) 1 d D U P A 1
H75A H -0.108035 0.576970 0.347882 0.082 Uiso 0.689(16) 1 calc R U P A 1
H75B H -0.068749 0.579774 0.395074 0.082 Uiso 0.689(16) 1 calc R U P A 1
H75C H -0.153731 0.590311 0.418058 0.082 Uiso 0.689(16) 1 calc R U P A 1
C76 C -0.0686(9) 0.4622(12) 0.4778(6) 0.070(5) Uani 0.689(16) 1 d D U P A 1
H76A H -0.034837 0.483620 0.476345 0.105 Uiso 0.689(16) 1 calc R U P A 1
H76B H -0.045404 0.409689 0.487945 0.105 Uiso 0.689(16) 1 calc R U P A 1
H76C H -0.113682 0.477659 0.510788 0.105 Uiso 0.689(16) 1 calc R U P A 1
C71' C -0.022(2) 0.2944(16) 0.359(3) 0.087(6) Uani 0.311(16) 1 d D U P A 2
H71D H 0.025067 0.293267 0.327848 0.130 Uiso 0.311(16) 1 calc R U P A 2
H71E H -0.051018 0.284366 0.340311 0.130 Uiso 0.311(16) 1 calc R U P A 2
H71F H -0.012220 0.257960 0.397650 0.130 Uiso 0.311(16) 1 calc R U P A 2
C72' C -0.093(2) 0.3988(18) 0.3155(16) 0.077(6) Uani 0.311(16) 1 d D U P A 2
H72D H -0.143357 0.400061 0.327488 0.115 Uiso 0.311(16) 1 calc R U P A 2
H72E H -0.062947 0.369965 0.282989 0.115 Uiso 0.311(16) 1 calc R U P A 2
H72F H -0.093191 0.447808 0.298343 0.115 Uiso 0.311(16) 1 calc R U P A 2
C73' C -0.1340(14) 0.396(3) 0.418(2) 0.078(4) Uani 0.311(16) 1 d D U P A 2
H73C H -0.150772 0.356114 0.446709 0.094 Uiso 0.311(16) 1 calc R U P A 2
H73D H -0.170659 0.428089 0.392846 0.094 Uiso 0.311(16) 1 calc R U P A 2
C74' C -0.1275(15) 0.4366(14) 0.4575(13) 0.078(4) Uani 0.311(16) 1 d D U P A 2
H74C H -0.177211 0.465985 0.478466 0.093 Uiso 0.311(16) 1 calc R U P A 2
H74D H -0.102681 0.401981 0.491327 0.093 Uiso 0.311(16) 1 calc R U P A 2
C75' C -0.1302(16) 0.5538(12) 0.3915(19) 0.058(8) Uani 0.311(16) 1 d D U P A 2
H75D H -0.164165 0.578785 0.425911 0.087 Uiso 0.311(16) 1 calc R U P A 2
H75E H -0.158013 0.549551 0.367380 0.087 Uiso 0.311(16) 1 calc R U P A 2
H75F H -0.099265 0.581175 0.362899 0.087 Uiso 0.311(16) 1 calc R U P A 2
C76' C -0.0528(17) 0.492(2) 0.4651(13) 0.050(6) Uani 0.311(16) 1 d D U P A 2
H76D H -0.029983 0.528613 0.443818 0.075 Uiso 0.311(16) 1 calc R U P A 2
H76E H -0.015724 0.446208 0.478835 0.075 Uiso 0.311(16) 1 calc R U P A 2
H76F H -0.091872 0.507452 0.502327 0.075 Uiso 0.311(16) 1 calc R U P A 2
C77 C 0.9745(6) -0.0810(7) -0.2274(5) 0.079(3) Uani 1 1 d . . . . .
H77A H 1.021656 -0.097893 -0.257879 0.119 Uiso 1 1 calc R U . . .
H77B H 0.945082 -0.032399 -0.246180 0.119 Uiso 1 1 calc R U . . .
H77C H 0.948303 -0.113372 -0.217383 0.119 Uiso 1 1 calc R U . . .
C78 C 1.0316(5) -0.0334(6) -0.1884(5) 0.073(3) Uani 1 1 d . . . . .
H78A H 1.081951 -0.058600 -0.210414 0.110 Uiso 1 1 calc R U . . .
H78B H 1.032070 -0.023047 -0.149982 0.110 Uiso 1 1 calc R U . . .
H78C H 1.009811 0.011756 -0.216930 0.110 Uiso 1 1 calc R U . . .
C79 C 1.0297(5) -0.1526(6) -0.1403(6) 0.091(4) Uani 1 1 d D . . . .
H79A H 1.064794 -0.178693 -0.174286 0.110 Uiso 1 1 calc R U . . .
H79B H 1.058308 -0.148916 -0.116003 0.110 Uiso 1 1 calc R U . . .
C80 C 0.9843(5) -0.1936(5) -0.0976(5) 0.065(3) Uani 1 1 d D . . . .
H80A H 1.014416 -0.237278 -0.072166 0.079 Uiso 1 1 calc R U . . .
H80B H 0.966571 -0.209094 -0.123221 0.079 Uiso 1 1 calc R U . . .
C81 C 0.9408(5) -0.1572(5) 0.0038(4) 0.050(2) Uani 1 1 d . . . . .
H81A H 0.961905 -0.207999 0.023884 0.076 Uiso 1 1 calc R U . . .
H81B H 0.896792 -0.132966 0.033919 0.076 Uiso 1 1 calc R U . . .
H81C H 0.976729 -0.134527 -0.007887 0.076 Uiso 1 1 calc R U . . .
C82 C 0.8621(5) -0.1825(5) -0.0348(5) 0.057(2) Uani 1 1 d . . . . .
H82A H 0.843504 -0.172678 -0.071944 0.085 Uiso 1 1 calc R U . . .
H82B H 0.821818 -0.160422 -0.001166 0.085 Uiso 1 1 calc R U . . .
H82C H 0.882612 -0.234547 -0.018941 0.085 Uiso 1 1 calc R U . . .
C83 C 0.2779(6) 0.3506(5) -0.3360(4) 0.061(3) Uani 1 1 d . . . . .
H83A H 0.315900 0.364567 -0.334162 0.092 Uiso 1 1 calc R U . . .
H83B H 0.229944 0.379469 -0.313158 0.092 Uiso 1 1 calc R U . . .
H83C H 0.277724 0.358838 -0.380683 0.092 Uiso 1 1 calc R U . . .
C84 C 0.3646(5) 0.2304(6) -0.3424(4) 0.067(3) Uani 1 1 d . . . . .
H84A H 0.361174 0.236550 -0.385694 0.101 Uiso 1 1 calc R U . . .
H84B H 0.377058 0.179607 -0.321094 0.101 Uiso 1 1 calc R U . . .
H84C H 0.402722 0.246766 -0.344716 0.101 Uiso 1 1 calc R U . . .
C85 C 0.2329(6) 0.2568(5) -0.3092(4) 0.062(3) Uani 1 1 d . . . . .
H85A H 0.240726 0.252338 -0.353094 0.075 Uiso 1 1 calc R U . . .
H85B H 0.185602 0.296347 -0.298681 0.075 Uiso 1 1 calc R U . . .
C86 C 0.2307(6) 0.1868(5) -0.2624(4) 0.055(2) Uani 1 1 d . . . . .
H86A H 0.187753 0.177961 -0.261663 0.066 Uiso 1 1 calc R U . . .
H86B H 0.275530 0.146272 -0.275900 0.066 Uiso 1 1 calc R U . . .
C87 C 0.1479(4) 0.2348(5) -0.1669(5) 0.054(2) Uani 1 1 d . . . . .
H87A H 0.116225 0.208318 -0.158734 0.080 Uiso 1 1 calc R U . . .
H87B H 0.130964 0.281140 -0.196026 0.080 Uiso 1 1 calc R U . . .
H87C H 0.146063 0.242925 -0.126523 0.080 Uiso 1 1 calc R U . . .
C88 C 0.2470(5) 0.1195(4) -0.1565(4) 0.0431(19) Uani 1 1 d . . . . .
H88A H 0.213524 0.096676 -0.152878 0.065 Uiso 1 1 calc R U . . .
H88B H 0.244518 0.122582 -0.114017 0.065 Uiso 1 1 calc R U . . .
H88C H 0.297167 0.090816 -0.175888 0.065 Uiso 1 1 calc R U . . .
C89 C 0.3498(5) 0.4089(4) 0.1894(4) 0.0473(19) Uani 1 1 d D U . . .
C90 C 0.2952(5) 0.4038(5) 0.2448(4) 0.047(2) Uani 1 1 d . U . . .
H90 H 0.246059 0.436456 0.246920 0.056 Uiso 1 1 calc R U . . .
C91 C 0.3146(5) 0.3495(5) 0.2974(4) 0.052(2) Uani 1 1 d . U . . .
H91 H 0.277359 0.344707 0.335134 0.063 Uiso 1 1 calc R U . . .
C92 C 0.3826(5) 0.3045(4) 0.2966(4) 0.049(2) Uani 1 1 d . U . . .
H92 H 0.394944 0.270460 0.333995 0.059 Uiso 1 1 calc R U . . .
C93 C 0.4374(5) 0.3081(5) 0.2380(4) 0.050(2) Uani 1 1 d . U . . .
H93 H 0.486146 0.274243 0.235649 0.060 Uiso 1 1 calc R U . . .
C94 C 0.4200(4) 0.3603(4) 0.1853(4) 0.0415(18) Uani 1 1 d D U . . .
C95 C 0.4080(3) 0.7430(3) 0.0619(3) 0.055(2) Uani 1 1 d DG U . . .
C96 C 0.3648(2) 0.8021(3) 0.0899(3) 0.060(2) Uani 1 1 d G U . . .
H96 H 0.313085 0.820477 0.095935 0.073 Uiso 1 1 calc R U . . .
C97 C 0.3972(4) 0.8342(3) 0.1090(3) 0.065(3) Uani 1 1 d G U . . .
H97 H 0.367612 0.874628 0.128168 0.078 Uiso 1 1 calc R U . . .
C98 C 0.4728(4) 0.8073(4) 0.1001(3) 0.071(3) Uani 1 1 d G U . . .
H98 H 0.494966 0.829307 0.113234 0.086 Uiso 1 1 calc R U . . .
C99 C 0.5161(3) 0.7482(4) 0.0721(3) 0.081(3) Uani 1 1 d G U . . .
H99 H 0.567794 0.729834 0.066067 0.098 Uiso 1 1 calc R U . . .
C100 C 0.4837(3) 0.7161(3) 0.0530(3) 0.069(3) Uani 1 1 d G U . . .
C101 C 0.2642(5) 0.5135(5) 0.1349(4) 0.058(2) Uani 1 1 d D U . . .
H10A H 0.243631 0.534473 0.173196 0.070 Uiso 1 1 calc R U . . .
H10B H 0.232457 0.489467 0.135912 0.070 Uiso 1 1 calc R U . . .
C102 C 0.2663(5) 0.5710(5) 0.0766(4) 0.057(2) Uani 1 1 d D U . . .
H10C H 0.297362 0.549356 0.039000 0.068 Uiso 1 1 calc R U . B .
H10D H 0.216206 0.598833 0.069953 0.068 Uiso 1 1 calc R U . . .
C103 C 0.2853(5) 0.6796(5) 0.0353(4) 0.061(2) Uani 1 1 d D U . . .
H10E H 0.233778 0.701615 0.031966 0.073 Uiso 1 1 calc R U . B .
H10F H 0.317166 0.667936 -0.006396 0.073 Uiso 1 1 calc R U . . .
C104 C 0.3043(4) 0.7316(5) 0.0509(5) 0.057(2) Uani 1 1 d D U . . .
H10G H 0.288325 0.779131 0.022042 0.068 Uiso 1 1 calc R U . . .
H10H H 0.278276 0.737199 0.095306 0.068 Uiso 1 1 calc R U . . .
C105 C 0.5401(5) 0.3127(5) 0.1168(5) 0.059(2) Uani 1 1 d D U . . .
H10I H 0.559651 0.313844 0.070493 0.071 Uiso 1 1 calc R U . . .
H10J H 0.535557 0.265306 0.138165 0.071 Uiso 1 1 calc R U . . .
C106 C 0.5941(6) 0.3201(5) 0.1414(5) 0.074(3) Uani 1 1 d D U . . .
H10K H 0.574575 0.320589 0.187465 0.089 Uiso 1 1 calc R U . . .
H10L H 0.641010 0.278732 0.135935 0.089 Uiso 1 1 calc R U . . .
O4 O 0.6228(11) 0.5151(8) 0.0466(8) 0.111(9) Uani 0.603(13) 1 d D . P B 1
C107 C 0.5988(15) 0.4326(11) 0.1392(9) 0.090(6) Uani 0.603(13) 1 d D U P B 1
H10M H 0.620398 0.403685 0.176210 0.109 Uiso 0.603(13) 1 calc R U P B 1
H10N H 0.545528 0.455774 0.156765 0.109 Uiso 0.603(13) 1 calc R U P B 1
C108 C 0.6276(16) 0.4895(13) 0.1098(10) 0.111(7) Uani 0.603(13) 1 d D U P B 1
H10O H 0.599283 0.529040 0.133212 0.133 Uiso 0.603(13) 1 calc R U P B 1
H10P H 0.679348 0.471184 0.111683 0.133 Uiso 0.603(13) 1 calc R U P B 1
C109 C 0.6386(10) 0.5841(8) 0.0416(9) 0.068(4) Uani 0.603(13) 1 d D U P B 1
H10Q H 0.616210 0.601784 0.081777 0.082 Uiso 0.603(13) 1 calc R U P B 1
H10R H 0.691577 0.575724 0.028038 0.082 Uiso 0.603(13) 1 calc R U P B 1
C110 C 0.5991(6) 0.6335(8) -0.0107(7) 0.054(4) Uani 0.603(13) 1 d D U P B 1
H11A H 0.616464 0.673986 -0.032990 0.065 Uiso 0.603(13) 1 calc R U P B 1
H11B H 0.606751 0.606921 -0.042355 0.065 Uiso 0.603(13) 1 calc R U P B 1
O4' O 0.6115(16) 0.5247(14) 0.0651(13) 0.086(6) Uani 0.397(13) 1 d D U P B 2
C207 C 0.6408(19) 0.4024(17) 0.1362(14) 0.081(6) Uani 0.397(13) 1 d D U P B 2
H20A H 0.685723 0.360868 0.144168 0.097 Uiso 0.397(13) 1 calc R U P B 2
H20B H 0.608286 0.413162 0.177992 0.097 Uiso 0.397(13) 1 calc R U P B 2
C208 C 0.6606(17) 0.4657(13) 0.0965(15) 0.083(6) Uani 0.397(13) 1 d D U P B 2
H20C H 0.673151 0.483348 0.124418 0.099 Uiso 0.397(13) 1 calc R U P B 2
H20D H 0.706128 0.448137 0.063762 0.099 Uiso 0.397(13) 1 calc R U P B 2
C209 C 0.6352(14) 0.5762(11) -0.0005(13) 0.065(5) Uani 0.397(13) 1 d D U P B 2
H20E H 0.688851 0.563988 -0.015649 0.078 Uiso 0.397(13) 1 calc R U P B 2
H20F H 0.614603 0.579548 -0.034772 0.078 Uiso 0.397(13) 1 calc R U P B 2
C210 C 0.5960(8) 0.6411(11) 0.0292(15) 0.062(5) Uani 0.397(13) 1 d D U P B 2
H21A H 0.597835 0.628929 0.074413 0.074 Uiso 0.397(13) 1 calc R U P B 2
H21B H 0.615292 0.679958 0.004999 0.074 Uiso 0.397(13) 1 calc R U P B 2
N1 N 0.5905(3) 0.1227(3) 0.3782(2) 0.0257(12) Uani 1 1 d . . . . .
N2 N 0.7962(3) -0.0114(3) -0.0335(3) 0.0317(13) Uani 1 1 d . . . . .
N3 N 0.2890(3) 0.2257(3) -0.1175(3) 0.0262(12) Uani 1 1 d . . . . .
N4 N 0.0858(3) 0.3685(4) 0.2931(3) 0.0441(17) Uani 1 1 d . . . . .
N5 N 0.5680(3) 0.2468(3) 0.4097(3) 0.0329(14) Uani 1 1 d . . . . .
N6 N 0.0595(3) 0.4881(3) 0.3344(3) 0.0335(14) Uani 1 1 d . . . . .
N7 N 0.1383(3) 0.9441(3) 0.1514(3) 0.0359(14) Uani 1 1 d . . . . .
N8 N 0.6442(3) 0.6972(3) 0.2257(3) 0.0378(15) Uani 1 1 d . . . . .
N9 N 0.6370(4) 0.0341(3) 0.4994(3) 0.0369(15) Uani 1 1 d . U . . .
N10 N 0.6141(4) 0.1608(4) 0.5315(3) 0.0456(17) Uani 1 1 d . U . . .
N11 N -0.0614(4) 0.3653(4) 0.3744(5) 0.078(2) Uani 1 1 d D U . . .
N12 N -0.0855(3) 0.4846(4) 0.4179(3) 0.0475(15) Uani 1 1 d D U . . .
N13 N 0.9869(3) -0.0801(4) -0.1699(3) 0.0482(18) Uani 1 1 d . . . . .
N14 N 0.9209(3) -0.1516(3) -0.0540(3) 0.0368(15) Uani 1 1 d . . . . .
N15 N 0.2933(4) 0.2734(4) -0.3058(3) 0.0468(17) Uani 1 1 d . . . . .
N16 N 0.2257(3) 0.1918(3) -0.1967(3) 0.0325(14) Uani 1 1 d . . . . .
O1 O 0.3372(3) 0.4622(3) 0.1349(3) 0.0572(16) Uani 1 1 d D U . . .
O2 O 0.4680(3) 0.3684(3) 0.1274(3) 0.0584(16) Uani 1 1 d D U . . .
O3 O 0.6064(5) 0.3855(4) 0.1069(4) 0.084(2) Uani 1 1 d D U . . .
O5 O 0.5225(3) 0.6591(4) 0.0230(4) 0.092(3) Uani 1 1 d D U . . .
O6 O 0.3815(3) 0.7060(3) 0.0437(3) 0.0595(16) Uani 1 1 d D U . . .
O7 O 0.2949(3) 0.6171(3) 0.0827(3) 0.0543(15) Uani 1 1 d D U . . .
N17 N 0.2764(5) 0.3993(5) 0.4642(4) 0.080(3) Uani 1 1 d D . . . .
O8 O 0.3163(4) 0.3563(5) 0.5010(3) 0.096(3) Uani 1 1 d D . . . .
O9 O 0.2889(4) 0.4552(4) 0.4288(4) 0.095(3) Uani 1 1 d D . . . .
O10 O 0.2236(4) 0.3857(5) 0.4641(4) 0.099(3) Uani 1 1 d D . . . .
N18 N 0.0950(4) 0.4335(5) 0.7994(4) 0.067(2) Uani 1 1 d D U . . .
O11 O 0.1566(9) 0.3915(13) 0.8014(14) 0.071(8) Uani 0.41(2) 1 d D U P C 1
O12 O 0.059(2) 0.4606(18) 0.8498(10) 0.189(15) Uani 0.41(2) 1 d D U P C 1
O13 O 0.0818(11) 0.4818(13) 0.7513(8) 0.092(8) Uani 0.41(2) 1 d D U P C 1
O11' O 0.1463(8) 0.4073(12) 0.8234(8) 0.071(6) Uani 0.59(2) 1 d D U P C 2
O12' O 0.0306(6) 0.4454(13) 0.8333(8) 0.137(8) Uani 0.59(2) 1 d D U P C 2
O13' O 0.0986(10) 0.4277(16) 0.7470(7) 0.132(8) Uani 0.59(2) 1 d D U P C 2
N19 N 0.0379(13) 0.1537(11) 0.8137(10) 0.179(8) Uani 0.805(13) 1 d D U P D 1
O14 O 0.0013(8) 0.2195(9) 0.8038(8) 0.157(7) Uani 0.805(13) 1 d D U P D 1
O15 O 0.0478(10) 0.1159(10) 0.8673(6) 0.185(8) Uani 0.805(13) 1 d D U P D 1
O16 O 0.0657(12) 0.1255(11) 0.7640(8) 0.224(10) Uani 0.805(13) 1 d D U P D 1
N19' N -0.009(4) 0.235(4) 0.787(3) 0.189(15) Uani 0.195(13) 1 d D U P D 2
O14' O 0.021(3) 0.280(4) 0.766(3) 0.20(2) Uani 0.195(13) 1 d D U P D 2
O15' O -0.044(4) 0.227(4) 0.844(3) 0.211(19) Uani 0.195(13) 1 d D U P D 2
O16' O 0.019(5) 0.183(4) 0.760(4) 0.213(18) Uani 0.195(13) 1 d D U P D 2
N20 N 0.5307(7) 0.0095(9) -0.0532(7) 0.063(4) Uani 0.5 1 d D U P E -1
O19 O 0.5086(7) 0.0183(8) 0.0036(6) 0.070(4) Uani 0.5 1 d D U P E -1
O18 O 0.4850(6) 0.0254(8) -0.0826(7) 0.075(4) Uani 0.5 1 d D U P E -1
O17 O 0.5987(5) -0.0088(5) -0.0828(6) 0.051(3) Uani 0.5 1 d D U P E -1
N21 N 0.3452(13) 0.8402(15) 0.2900(16) 0.162(9) Uani 0.65(2) 1 d D U P F 1
O20 O 0.3441(15) 0.7759(13) 0.3059(17) 0.175(10) Uani 0.65(2) 1 d D U P F 1
O21 O 0.2903(12) 0.8935(13) 0.2945(14) 0.165(8) Uani 0.65(2) 1 d D U P F 1
O22 O 0.4068(12) 0.8445(16) 0.2802(18) 0.184(9) Uani 0.65(2) 1 d D U P F 1
N21' N 0.328(2) 0.8066(18) 0.327(3) 0.182(12) Uani 0.35(2) 1 d D U P F 2
O20' O 0.3454(17) 0.7402(17) 0.3373(15) 0.089(9) Uani 0.35(2) 1 d D U P F 2
O21' O 0.263(2) 0.849(2) 0.340(3) 0.201(14) Uani 0.35(2) 1 d D U P F 2
O22' O 0.377(3) 0.834(2) 0.305(3) 0.162(10) Uani 0.35(2) 1 d D U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 Cs2 1.164(15) . ?
Cs1 Cs3 1.806(11) 2_665 ?
Cs1 Cs1 1.860(13) 2_665 ?
Cs1 Cs2 2.766(14) 2_665 ?
Cs1 O7 3.228(7) . ?
Cs1 O4 3.32(2) . ?
Cs1 O4' 3.38(3) . ?
Cs1 O5 3.389(10) . ?
Cs1 O2 3.405(9) . ?
Cs1 O1 3.422(9) . ?
Cs1 O6 3.450(8) . ?
Cs1 O4 3.49(2) 2_665 ?
Cs2 Cs3 1.059(16) . ?
Cs2 Cs3 2.79(3) 2_665 ?
Cs2 O4' 2.92(3) . ?
Cs2 O4 3.00(2) . ?
Cs2 C107 3.11(3) . ?
Cs2 O5 3.177(8) . ?
Cs2 O2 3.197(8) . ?
Cs2 O7 3.210(8) . ?
Cs2 O3 3.243(10) . ?
Cs2 O1 3.255(8) . ?
Cs3 Cs3 1.80(3) 2_665 ?
Cs3 O4 3.02(4) . ?
Cs3 O4' 3.09(4) . ?
Cs3 O5 3.257(15) . ?
Cs3 O2 3.380(12) . ?
Cs3 O3 3.41(3) . ?
Cs3 O7 3.46(3) . ?
Cs3 O6 3.530(16) . ?
Cs3 O1 3.581(18) . ?
Pd1 N1 2.037(5) . ?
Pd1 N5 2.040(6) . ?
Pd1 N10 2.049(6) . ?
Pd1 N9 2.065(6) . ?
Pd2 N6 2.022(6) . ?
Pd2 N4 2.031(6) . ?
Pd2 N11 2.051(7) . ?
Pd2 N12 2.068(6) . ?
Pd3 N7 2.006(6) 2_665 ?
Pd3 N14 2.053(6) . ?
Pd3 N2 2.060(5) . ?
Pd3 N13 2.061(6) . ?
Pd4 N3 2.026(5) . ?
Pd4 N16 2.043(6) . ?
Pd4 N15 2.043(6) . ?
Pd4 N8 2.045(6) 2_665 ?
C1 C2 1.345(9) . ?
C1 N1 1.347(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.414(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(9) . ?
C3 C6 1.478(9) . ?
C4 C5 1.379(9) . ?
C4 H4 0.9500 . ?
C5 N1 1.345(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.373(9) . ?
C6 C11 1.395(9) . ?
C7 C8 1.372(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(9) . ?
C8 C14 1.495(9) . ?
C9 C10 1.375(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(9) . ?
C10 C18 1.493(8) . ?
C11 H11 0.9500 . ?
C12 N2 1.344(9) . ?
C12 C13 1.351(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(9) . ?
C15 C16 1.361(9) . ?
C15 H15 0.9500 . ?
C16 N2 1.348(9) . ?
C16 H16 0.9500 . ?
C17 C22 1.388(9) . ?
C17 C18 1.404(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(9) . ?
C19 C20 1.395(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(9) . ?
C20 C25 1.474(9) . ?
C21 C22 1.373(9) . ?
C21 H21 0.9500 . ?
C22 C30 1.496(9) . ?
C23 C24 1.348(9) . ?
C23 N3 1.351(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.408(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(9) . ?
C26 C27 1.371(9) . ?
C26 H26 0.9500 . ?
C27 N3 1.345(9) . ?
C27 H27 0.9500 . ?
C28 N4 1.339(10) . ?
C28 C29 1.371(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(10) . ?
C31 C32 1.401(11) . ?
C31 H31 0.9500 . ?
C32 N4 1.348(11) . ?
C32 H32 0.9500 . ?
C33 N5 1.344(9) . ?
C33 C34 1.377(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(11) . ?
C35 C38 1.515(10) . ?
C36 C37 1.376(11) . ?
C36 H36 0.9500 . ?
C37 N5 1.360(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(10) . ?
C38 C43 1.390(10) . ?
C39 C40 1.432(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(11) . ?
C40 C62 1.466(10) . ?
C41 C42 1.393(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.373(10) . ?
C42 C44 1.514(10) . ?
C43 H43 0.9500 . ?
C44 C49 1.377(10) . ?
C44 C45 1.404(10) . ?
C45 C46 1.397(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.410(11) . ?
C46 C52 1.473(10) . ?
C47 C48 1.382(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.391(11) . ?
C48 C57 1.469(11) . ?
C49 H49 0.9500 . ?
C50 N6 1.345(9) . ?
C50 C51 1.386(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.402(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.400(11) . ?
C53 C54 1.352(11) . ?
C53 H53 0.9500 . ?
C54 N6 1.347(10) . ?
C54 H54 0.9500 . ?
C55 N7 1.353(10) . ?
C55 C56 1.377(11) . ?
C55 H55 0.9500 . ?
C56 C57 1.406(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.390(11) . ?
C58 C59 1.388(11) . ?
C58 H58 0.9500 . ?
C59 N7 1.331(10) . ?
C59 H59 0.9500 . ?
C60 N8 1.369(10) . ?
C60 C61 1.371(11) . ?
C60 H60 0.9500 . ?
C61 C62 1.449(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.383(11) . ?
C63 C64 1.397(11) . ?
C63 H63 0.9500 . ?
C64 N8 1.331(9) . ?
C64 H64 0.9500 . ?
C65 N10 1.425(12) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 N10 1.478(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.405(12) . ?
C67 N10 1.508(13) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 N9 1.480(10) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 N9 1.465(10) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 N9 1.466(12) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 N11 1.525(15) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 N11 1.474(15) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 N11 1.485(10) . ?
C73 C74 1.508(17) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 N12 1.507(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 N12 1.518(12) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 N12 1.414(12) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C71' N11 1.460(18) . ?
C71' H71D 0.9800 . ?
C71' H71E 0.9800 . ?
C71' H71F 0.9800 . ?
C72' N11 1.529(19) . ?
C72' H72D 0.9800 . ?
C72' H72E 0.9800 . ?
C72' H72F 0.9800 . ?
C73' N11 1.491(11) . ?
C73' C74' 1.52(2) . ?
C73' H73C 0.9900 . ?
C73' H73D 0.9900 . ?
C74' N12 1.496(11) . ?
C74' H74C 0.9900 . ?
C74' H74D 0.9900 . ?
C75' N12 1.413(16) . ?
C75' H75D 0.9800 . ?
C75' H75E 0.9800 . ?
C75' H75F 0.9800 . ?
C76' N12 1.552(16) . ?
C76' H76D 0.9800 . ?
C76' H76E 0.9800 . ?
C76' H76F 0.9800 . ?
C77 N13 1.438(12) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 N13 1.513(11) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.455(11) . ?
C79 N13 1.465(12) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 N14 1.474(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 N14 1.477(11) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 N14 1.510(10) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 N15 1.484(11) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 N15 1.481(10) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 N15 1.484(12) . ?
C85 C86 1.523(13) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 N16 1.507(9) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 N16 1.509(10) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 N16 1.463(9) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C94 1.367(11) . ?
C89 C90 1.385(11) . ?
C89 O1 1.391(9) . ?
C90 C91 1.398(12) . ?
C90 H90 0.9500 . ?
C91 C92 1.318(12) . ?
C91 H91 0.9500 . ?
C92 C93 1.430(11) . ?
C92 H92 0.9500 . ?
C93 C94 1.372(12) . ?
C93 H93 0.9500 . ?
C94 O2 1.363(8) . ?
C95 O6 1.362(7) . ?
C95 C96 1.3900 . ?
C95 C100 1.3900 . ?
C96 C97 1.3900 . ?
C96 H96 0.9500 . ?
C97 C98 1.3900 . ?
C97 H97 0.9500 . ?
C98 C99 1.3900 . ?
C98 H98 0.9500 . ?
C99 C100 1.3900 . ?
C99 H99 0.9500 . ?
C100 O5 1.374(9) . ?
C101 O1 1.436(9) . ?
C101 C102 1.480(11) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 O7 1.415(10) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 O7 1.392(9) . ?
C103 C104 1.498(11) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 O6 1.428(9) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 O2 1.450(9) . ?
C105 C106 1.511(12) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 O3 1.431(11) . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
O4 C108 1.390(12) . ?
O4 C109 1.596(17) . ?
C107 O3 1.357(12) . ?
C107 C108 1.443(17) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 C110 1.522(16) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 O5 1.450(11) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
O4' C208 1.390(13) . ?
O4' C209 1.598(18) . ?
C207 O3 1.352(14) . ?
C207 C208 1.485(18) . ?
C207 H20A 0.9900 . ?
C207 H20B 0.9900 . ?
C208 H20C 0.9900 . ?
C208 H20D 0.9900 . ?
C209 C210 1.507(18) . ?
C209 H20E 0.9900 . ?
C209 H20F 0.9900 . ?
C210 O5 1.461(13) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
N17 O8 1.247(9) . ?
N17 O10 1.258(10) . ?
N17 O9 1.269(10) . ?
N18 O11' 1.206(12) . ?
N18 O11 1.210(14) . ?
N18 O13' 1.219(13) . ?
N18 O13 1.245(14) . ?
N18 O12' 1.257(12) . ?
N18 O12 1.297(16) . ?
N19 O14 1.247(16) . ?
N19 O15 1.252(16) . ?
N19 O16 1.294(16) . ?
N19' O14' 1.25(2) . ?
N19' O15' 1.26(2) . ?
N19' O16' 1.26(2) . ?
N20 O18 1.225(13) . ?
N20 O19 1.266(14) . ?
N20 O17 1.284(13) . ?
N21 O21 1.208(16) . ?
N21 O22 1.267(17) . ?
N21 O20 1.298(17) . ?
N21' O20' 1.249(17) . ?
N21' O21' 1.253(17) . ?
N21' O22' 1.260(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs2 Cs1 Cs3 138.7(10) . 2_665 ?
Cs2 Cs1 Cs1 130.9(5) . 2_665 ?
Cs3 Cs1 Cs1 9.3(9) 2_665 2_665 ?
Cs2 Cs1 Cs2 149.4(4) . 2_665 ?
Cs3 Cs1 Cs2 11.5(7) 2_665 2_665 ?
Cs1 Cs1 Cs2 18.6(3) 2_665 2_665 ?
Cs2 Cs1 O7 78.7(4) . . ?
Cs3 Cs1 O7 136.2(10) 2_665 . ?
Cs1 Cs1 O7 145.4(5) 2_665 . ?
Cs2 Cs1 O7 129.5(3) 2_665 . ?
Cs2 Cs1 O4 64.3(4) . . ?
Cs3 Cs1 O4 88.4(10) 2_665 . ?
Cs1 Cs1 O4 79.3(4) 2_665 . ?
Cs2 Cs1 O4 93.3(3) 2_665 . ?
O7 Cs1 O4 135.2(4) . . ?
Cs2 Cs1 O4' 56.9(6) . . ?
Cs3 Cs1 O4' 96.2(11) 2_665 . ?
Cs1 Cs1 O4' 87.1(6) 2_665 . ?
Cs2 Cs1 O4' 101.3(6) 2_665 . ?
O7 Cs1 O4' 127.5(6) . . ?
Cs2 Cs1 O5 69.7(4) . . ?
Cs3 Cs1 O5 117.0(6) 2_665 . ?
Cs1 Cs1 O5 111.3(4) 2_665 . ?
Cs2 Cs1 O5 113.0(3) 2_665 . ?
O7 Cs1 O5 94.6(2) . . ?
O4 Cs1 O5 50.2(3) . . ?
O4' Cs1 O5 47.0(4) . . ?
Cs2 Cs1 O2 69.9(4) . . ?
Cs3 Cs1 O2 83.0(3) 2_665 . ?
Cs1 Cs1 O2 82.0(4) 2_665 . ?
Cs2 Cs1 O2 92.9(2) 2_665 . ?
O7 Cs1 O2 95.8(2) . . ?
O4 Cs1 O2 94.5(3) . . ?
O4' Cs1 O2 93.8(4) . . ?
O5 Cs1 O2 135.1(3) . . ?
Cs2 Cs1 O1 72.0(4) . . ?
Cs3 Cs1 O1 109.3(5) 2_665 . ?
Cs1 Cs1 O1 113.6(5) 2_665 . ?
Cs2 Cs1 O1 113.6(3) 2_665 . ?
O7 Cs1 O1 52.15(17) . . ?
O4 Cs1 O1 128.7(3) . . ?
O4' Cs1 O1 123.9(5) . . ?
O5 Cs1 O1 133.4(3) . . ?
O2 Cs1 O1 44.19(16) . . ?
Cs2 Cs1 O6 73.6(4) . . ?
Cs3 Cs1 O6 141.7(4) 2_665 . ?
Cs1 Cs1 O6 142.9(5) 2_665 . ?
Cs2 Cs1 O6 130.9(3) 2_665 . ?
O7 Cs1 O6 51.21(17) . . ?
O4 Cs1 O6 92.7(3) . . ?
O4' Cs1 O6 87.6(5) . . ?
O5 Cs1 O6 44.38(17) . . ?
O2 Cs1 O6 135.0(3) . . ?
O1 Cs1 O6 99.7(2) . . ?
Cs2 Cs1 O4 139.5(5) . 2_665 ?
Cs3 Cs1 O4 60.0(9) 2_665 2_665 ?
Cs1 Cs1 O4 69.1(5) 2_665 2_665 ?
Cs2 Cs1 O4 55.9(3) 2_665 2_665 ?
O7 Cs1 O4 76.4(3) . 2_665 ?
O4 Cs1 O4 148.4(3) . 2_665 ?
O5 Cs1 O4 143.4(3) . 2_665 ?
O2 Cs1 O4 81.5(3) . 2_665 ?
O1 Cs1 O4 67.6(3) . 2_665 ?
O6 Cs1 O4 112.3(3) . 2_665 ?
Cs3 Cs2 Cs1 14.7(15) . . ?
Cs3 Cs2 Cs1 19.8(11) . 2_665 ?
Cs1 Cs2 Cs1 30.6(4) . 2_665 ?
Cs3 Cs2 Cs3 16.8(11) . 2_665 ?
Cs1 Cs2 Cs3 25.3(6) . 2_665 ?
Cs1 Cs2 Cs3 6.2(6) 2_665 2_665 ?
Cs3 Cs2 O4' 89.5(16) . . ?
Cs1 Cs2 O4' 103.6(8) . . ?
Cs1 Cs2 O4' 83.3(7) 2_665 . ?
Cs3 Cs2 O4' 89.2(9) 2_665 . ?
Cs3 Cs2 O4 81.0(15) . . ?
Cs1 Cs2 O4 95.2(6) . . ?
Cs1 Cs2 O4 74.3(4) 2_665 . ?
Cs3 Cs2 O4 80.2(7) 2_665 . ?
Cs3 Cs2 C107 108.7(16) . . ?
Cs1 Cs2 C107 122.2(6) . . ?
Cs1 Cs2 C107 91.9(4) 2_665 . ?
Cs3 Cs2 C107 97.7(7) 2_665 . ?
O4 Cs2 C107 44.5(5) . . ?
Cs3 Cs2 O5 84.8(7) . . ?
Cs1 Cs2 O5 90.3(5) . . ?
Cs1 Cs2 O5 95.8(3) 2_665 . ?
Cs3 Cs2 O5 97.9(4) 2_665 . ?
O4' Cs2 O5 52.4(5) . . ?
O4 Cs2 O5 54.7(3) . . ?
C107 Cs2 O5 92.0(4) . . ?
Cs3 Cs2 O2 90.7(7) . . ?
Cs1 Cs2 O2 90.1(5) . . ?
Cs1 Cs2 O2 75.0(3) 2_665 . ?
Cs3 Cs2 O2 74.9(3) 2_665 . ?
O4' Cs2 O2 108.3(5) . . ?
O4 Cs2 O2 105.5(3) . . ?
C107 Cs2 O2 71.1(4) . . ?
O5 Cs2 O2 160.2(3) . . ?
Cs3 Cs2 O7 94.8(16) . . ?
Cs1 Cs2 O7 80.5(3) . . ?
Cs1 Cs2 O7 109.1(4) 2_665 . ?
Cs3 Cs2 O7 102.9(7) 2_665 . ?
O4' Cs2 O7 150.9(6) . . ?
O4 Cs2 O7 153.8(3) . . ?
C107 Cs2 O7 154.9(6) . . ?
O5 Cs2 O7 99.2(2) . . ?
O2 Cs2 O7 100.4(2) . . ?
Cs3 Cs2 O3 89.9(14) . . ?
Cs1 Cs2 O3 101.4(5) . . ?
Cs1 Cs2 O3 71.0(3) 2_665 . ?
Cs3 Cs2 O3 76.2(6) 2_665 . ?
O4' Cs2 O3 54.2(5) . . ?
O4 Cs2 O3 52.0(3) . . ?
C107 Cs2 O3 24.6(2) . . ?
O5 Cs2 O3 106.4(2) . . ?
O2 Cs2 O3 54.15(19) . . ?
O7 Cs2 O3 154.2(2) . . ?
Cs3 Cs2 O1 99.2(12) . . ?
Cs1 Cs2 O1 88.2(4) . . ?
Cs1 Cs2 O1 96.4(3) 2_665 . ?
Cs3 Cs2 O1 92.1(5) 2_665 . ?
O4' Cs2 O1 153.3(5) . . ?
O4 Cs2 O1 152.3(3) . . ?
C107 Cs2 O1 111.6(5) . . ?
O5 Cs2 O1 152.9(2) . . ?
O2 Cs2 O1 46.90(16) . . ?
O7 Cs2 O1 53.86(17) . . ?
O3 Cs2 O1 100.4(2) . . ?
Cs2 Cs3 Cs3 153.4(19) . 2_665 ?
Cs2 Cs3 Cs1 148.7(18) . 2_665 ?
Cs3 Cs3 Cs1 9.6(9) 2_665 2_665 ?
Cs2 Cs3 Cs2 163.2(11) . 2_665 ?
Cs3 Cs3 Cs2 9.8(7) 2_665 2_665 ?
Cs1 Cs3 Cs2 16.0(3) 2_665 2_665 ?
Cs2 Cs3 O4 78.8(16) . . ?
Cs3 Cs3 O4 98.2(19) 2_665 . ?
Cs1 Cs3 O4 88.8(10) 2_665 . ?
Cs2 Cs3 O4 99.6(7) 2_665 . ?
Cs2 Cs3 O4' 70.5(15) . . ?
Cs3 Cs3 O4' 107(2) 2_665 . ?
Cs1 Cs3 O4' 97.4(12) 2_665 . ?
Cs2 Cs3 O4' 108.3(9) 2_665 . ?
Cs2 Cs3 O5 76.3(8) . . ?
Cs3 Cs3 O5 123.3(11) 2_665 . ?
Cs1 Cs3 O5 118.8(7) 2_665 . ?
Cs2 Cs3 O5 116.4(5) 2_665 . ?
O4 Cs3 O5 53.7(5) . . ?
O4' Cs3 O5 50.3(6) . . ?
Cs2 Cs3 O2 71.1(7) . . ?
Cs3 Cs3 O2 83.8(7) 2_665 . ?
Cs1 Cs3 O2 83.4(3) 2_665 . ?
Cs2 Cs3 O2 93.1(3) 2_665 . ?
O4 Cs3 O2 100.7(8) . . ?
O4' Cs3 O2 99.9(8) . . ?
O5 Cs3 O2 142.2(8) . . ?
Cs2 Cs3 O3 72.0(14) . . ?
Cs3 Cs3 O3 85.8(16) 2_665 . ?
Cs1 Cs3 O3 78.0(8) 2_665 . ?
Cs2 Cs3 O3 94.0(6) 2_665 . ?
O4 Cs3 O3 50.1(5) . . ?
O4' Cs3 O3 51.1(6) . . ?
O5 Cs3 O3 100.9(8) . . ?
O2 Cs3 O3 51.1(3) . . ?
Cs2 Cs3 O7 67.5(13) . . ?
Cs3 Cs3 O7 123(2) 2_665 . ?
Cs1 Cs3 O7 132.9(13) 2_665 . ?
Cs2 Cs3 O7 120.0(9) 2_665 . ?
O4 Cs3 O7 137.7(6) . . ?
O4' Cs3 O7 129.4(8) . . ?
O5 Cs3 O7 92.7(4) . . ?
O2 Cs3 O7 92.0(4) . . ?
O3 Cs3 O7 132.5(5) . . ?
Cs2 Cs3 O6 69.7(8) . . ?
Cs3 Cs3 O6 136.5(16) 2_665 . ?
Cs1 Cs3 O6 140.8(7) 2_665 . ?
Cs2 Cs3 O6 126.9(7) 2_665 . ?
O4 Cs3 O6 96.5(5) . . ?
O4' Cs3 O6 90.9(6) . . ?
O5 Cs3 O6 44.5(2) . . ?
O2 Cs3 O6 132.8(5) . . ?
O3 Cs3 O6 133.3(7) . . ?
O7 Cs3 O6 48.9(3) . . ?
Cs2 Cs3 O1 63.8(10) . . ?
Cs3 Cs3 O1 103.4(12) 2_665 . ?
Cs1 Cs3 O1 108.9(6) 2_665 . ?
Cs2 Cs3 O1 108.5(5) 2_665 . ?
O4 Cs3 O1 133.7(7) . . ?
O4' Cs3 O1 128.1(8) . . ?
O5 Cs3 O1 132.3(5) . . ?
O2 Cs3 O1 43.2(2) . . ?
O3 Cs3 O1 91.1(4) . . ?
O7 Cs3 O1 49.1(3) . . ?
O6 Cs3 O1 95.2(5) . . ?
N1 Pd1 N5 85.1(2) . . ?
N1 Pd1 N10 179.4(3) . . ?
N5 Pd1 N10 94.4(3) . . ?
N1 Pd1 N9 94.0(2) . . ?
N5 Pd1 N9 179.1(2) . . ?
N10 Pd1 N9 86.4(3) . . ?
N6 Pd2 N4 86.0(3) . . ?
N6 Pd2 N11 178.7(3) . . ?
N4 Pd2 N11 94.8(3) . . ?
N6 Pd2 N12 93.5(2) . . ?
N4 Pd2 N12 179.1(3) . . ?
N11 Pd2 N12 85.7(3) . . ?
N7 Pd3 N14 178.7(2) 2_665 . ?
N7 Pd3 N2 86.4(2) 2_665 . ?
N14 Pd3 N2 94.5(2) . . ?
N7 Pd3 N13 93.4(3) 2_665 . ?
N14 Pd3 N13 85.6(3) . . ?
N2 Pd3 N13 176.4(3) . . ?
N3 Pd4 N16 94.8(2) . . ?
N3 Pd4 N15 176.8(3) . . ?
N16 Pd4 N15 87.8(3) . . ?
N3 Pd4 N8 85.5(2) . 2_665 ?
N16 Pd4 N8 179.3(2) . 2_665 ?
N15 Pd4 N8 92.0(3) . 2_665 ?
C2 C1 N1 123.0(6) . . ?
C2 C1 H1 118.5 . . ?
N1 C1 H1 118.5 . . ?
C1 C2 C3 120.6(6) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 116.0(6) . . ?
C4 C3 C6 123.0(6) . . ?
C2 C3 C6 120.8(6) . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 122.5(6) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C7 C6 C11 118.8(6) . . ?
C7 C6 C3 120.8(6) . . ?
C11 C6 C3 120.3(6) . . ?
C8 C7 C6 121.3(6) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 118.7(6) . . ?
C7 C8 C14 119.9(6) . . ?
C9 C8 C14 121.4(6) . . ?
C10 C9 C8 121.9(6) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 117.4(6) . . ?
C9 C10 C18 122.5(5) . . ?
C11 C10 C18 120.1(5) . . ?
C10 C11 C6 122.0(6) . . ?
C10 C11 H11 119.0 . . ?
C6 C11 H11 119.0 . . ?
N2 C12 C13 122.9(6) . . ?
N2 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 119.7(7) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 117.3(6) . . ?
C15 C14 C8 123.2(6) . . ?
C13 C14 C8 119.5(6) . . ?
C16 C15 C14 120.2(6) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
N2 C16 C15 122.3(6) . . ?
N2 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C22 C17 C18 121.0(6) . . ?
C22 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 117.3(6) . . ?
C19 C18 C10 120.6(5) . . ?
C17 C18 C10 122.1(6) . . ?
C20 C19 C18 122.3(6) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 118.2(6) . . ?
C19 C20 C25 121.0(6) . . ?
C21 C20 C25 120.7(6) . . ?
C22 C21 C20 120.6(6) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C17 120.4(6) . . ?
C21 C22 C30 118.7(6) . . ?
C17 C22 C30 120.9(6) . . ?
C24 C23 N3 123.7(6) . . ?
C24 C23 H23 118.1 . . ?
N3 C23 H23 118.1 . . ?
C23 C24 C25 120.0(6) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 116.1(6) . . ?
C26 C25 C20 120.4(6) . . ?
C24 C25 C20 123.4(6) . . ?
C27 C26 C25 120.4(6) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
N3 C27 C26 122.5(6) . . ?
N3 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
N4 C28 C29 123.0(8) . . ?
N4 C28 H28 118.5 . . ?
C29 C28 H28 118.5 . . ?
C28 C29 C30 119.8(7) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 117.7(7) . . ?
C31 C30 C22 120.9(7) . . ?
C29 C30 C22 121.3(6) . . ?
C30 C31 C32 119.7(8) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
N4 C32 C31 121.8(8) . . ?
N4 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
N5 C33 C34 121.9(7) . . ?
N5 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C35 120.6(7) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 117.1(7) . . ?
C34 C35 C38 121.8(7) . . ?
C36 C35 C38 121.0(7) . . ?
C37 C36 C35 120.1(7) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
N5 C37 C36 121.7(7) . . ?
N5 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C39 C38 C43 121.4(7) . . ?
C39 C38 C35 118.4(7) . . ?
C43 C38 C35 120.0(7) . . ?
C38 C39 C40 117.8(7) . . ?
C38 C39 H39 121.1 . . ?
C40 C39 H39 121.1 . . ?
C41 C40 C39 119.7(7) . . ?
C41 C40 C62 121.3(7) . . ?
C39 C40 C62 118.7(7) . . ?
C40 C41 C42 121.3(7) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C43 C42 C41 118.9(7) . . ?
C43 C42 C44 122.8(6) . . ?
C41 C42 C44 118.2(7) . . ?
C42 C43 C38 120.9(7) . . ?
C42 C43 H43 119.6 . . ?
C38 C43 H43 119.6 . . ?
C49 C44 C45 119.0(7) . . ?
C49 C44 C42 122.7(7) . . ?
C45 C44 C42 118.3(7) . . ?
C46 C45 C44 120.3(7) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 119.7(7) . . ?
C45 C46 C52 120.7(7) . . ?
C47 C46 C52 119.6(7) . . ?
C48 C47 C46 119.4(7) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C47 C48 C49 120.3(7) . . ?
C47 C48 C57 118.8(7) . . ?
C49 C48 C57 120.8(7) . . ?
C44 C49 C48 121.3(7) . . ?
C44 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
N6 C50 C51 121.5(7) . . ?
N6 C50 H50 119.2 . . ?
C51 C50 H50 119.2 . . ?
C50 C51 C52 119.1(7) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
C53 C52 C51 117.9(7) . . ?
C53 C52 C46 121.4(7) . . ?
C51 C52 C46 120.7(7) . . ?
C54 C53 C52 119.6(7) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
N6 C54 C53 122.7(7) . . ?
N6 C54 H54 118.6 . . ?
C53 C54 H54 118.6 . . ?
N7 C55 C56 121.3(7) . . ?
N7 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C55 C56 C57 121.5(8) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C58 C57 C56 115.6(8) . . ?
C58 C57 C48 121.0(7) . . ?
C56 C57 C48 123.4(7) . . ?
C59 C58 C57 120.4(8) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
N7 C59 C58 122.9(7) . . ?
N7 C59 H59 118.5 . . ?
C58 C59 H59 118.5 . . ?
N8 C60 C61 121.8(7) . . ?
N8 C60 H60 119.1 . . ?
C61 C60 H60 119.1 . . ?
C60 C61 C62 118.7(8) . . ?
C60 C61 H61 120.6 . . ?
C62 C61 H61 120.6 . . ?
C63 C62 C61 117.8(7) . . ?
C63 C62 C40 121.8(7) . . ?
C61 C62 C40 120.4(7) . . ?
C62 C63 C64 119.4(7) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 H63 120.3 . . ?
N8 C64 C63 122.5(7) . . ?
N8 C64 H64 118.8 . . ?
C63 C64 H64 118.8 . . ?
N10 C65 H65A 109.5 . . ?
N10 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N10 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N10 C66 H66A 109.5 . . ?
N10 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N10 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 N10 116.1(9) . . ?
C68 C67 H67A 108.3 . . ?
N10 C67 H67A 108.3 . . ?
C68 C67 H67B 108.3 . . ?
N10 C67 H67B 108.3 . . ?
H67A C67 H67B 107.4 . . ?
C67 C68 N9 111.9(9) . . ?
C67 C68 H68A 109.2 . . ?
N9 C68 H68A 109.2 . . ?
C67 C68 H68B 109.2 . . ?
N9 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
N9 C69 H69A 109.5 . . ?
N9 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N9 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N9 C70 H70A 109.5 . . ?
N9 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N9 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N11 C71 H71A 109.5 . . ?
N11 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N11 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N11 C72 H72A 109.5 . . ?
N11 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N11 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N11 C73 C74 109.1(13) . . ?
N11 C73 H73A 109.9 . . ?
C74 C73 H73A 109.9 . . ?
N11 C73 H73B 109.9 . . ?
C74 C73 H73B 109.9 . . ?
H73A C73 H73B 108.3 . . ?
N12 C74 C73 107.7(11) . . ?
N12 C74 H74A 110.2 . . ?
C73 C74 H74A 110.2 . . ?
N12 C74 H74B 110.2 . . ?
C73 C74 H74B 110.2 . . ?
H74A C74 H74B 108.5 . . ?
N12 C75 H75A 109.5 . . ?
N12 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N12 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N12 C76 H76A 109.5 . . ?
N12 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
N12 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N11 C71' H71D 109.5 . . ?
N11 C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
N11 C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
N11 C72' H72D 109.5 . . ?
N11 C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
N11 C72' H72F 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
N11 C73' C74' 110(2) . . ?
N11 C73' H73C 109.8 . . ?
C74' C73' H73C 109.8 . . ?
N11 C73' H73D 109.8 . . ?
C74' C73' H73D 109.8 . . ?
H73C C73' H73D 108.2 . . ?
N12 C74' C73' 112(3) . . ?
N12 C74' H74C 109.1 . . ?
C73' C74' H74C 109.1 . . ?
N12 C74' H74D 109.1 . . ?
C73' C74' H74D 109.1 . . ?
H74C C74' H74D 107.9 . . ?
N12 C75' H75D 109.5 . . ?
N12 C75' H75E 109.5 . . ?
H75D C75' H75E 109.5 . . ?
N12 C75' H75F 109.5 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?
N12 C76' H76D 109.5 . . ?
N12 C76' H76E 109.5 . . ?
H76D C76' H76E 109.5 . . ?
N12 C76' H76F 109.5 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 109.5 . . ?
N13 C77 H77A 109.5 . . ?
N13 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N13 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N13 C78 H78A 109.5 . . ?
N13 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N13 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 N13 113.0(8) . . ?
C80 C79 H79A 109.0 . . ?
N13 C79 H79A 109.0 . . ?
C80 C79 H79B 109.0 . . ?
N13 C79 H79B 109.0 . . ?
H79A C79 H79B 107.8 . . ?
C79 C80 N14 112.0(8) . . ?
C79 C80 H80A 109.2 . . ?
N14 C80 H80A 109.2 . . ?
C79 C80 H80B 109.2 . . ?
N14 C80 H80B 109.2 . . ?
H80A C80 H80B 107.9 . . ?
N14 C81 H81A 109.5 . . ?
N14 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N14 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N14 C82 H82A 109.5 . . ?
N14 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N14 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N15 C83 H83A 109.5 . . ?
N15 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
N15 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N15 C84 H84A 109.5 . . ?
N15 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
N15 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N15 C85 C86 109.7(7) . . ?
N15 C85 H85A 109.7 . . ?
C86 C85 H85A 109.7 . . ?
N15 C85 H85B 109.7 . . ?
C86 C85 H85B 109.7 . . ?
H85A C85 H85B 108.2 . . ?
N16 C86 C85 109.3(6) . . ?
N16 C86 H86A 109.8 . . ?
C85 C86 H86A 109.8 . . ?
N16 C86 H86B 109.8 . . ?
C85 C86 H86B 109.8 . . ?
H86A C86 H86B 108.3 . . ?
N16 C87 H87A 109.5 . . ?
N16 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
N16 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N16 C88 H88A 109.5 . . ?
N16 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
N16 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C94 C89 C90 121.1(8) . . ?
C94 C89 O1 115.8(7) . . ?
C90 C89 O1 123.0(8) . . ?
C89 C90 C91 118.1(8) . . ?
C89 C90 H90 120.9 . . ?
C91 C90 H90 120.9 . . ?
C92 C91 C90 122.5(8) . . ?
C92 C91 H91 118.7 . . ?
C90 C91 H91 118.7 . . ?
C91 C92 C93 118.5(8) . . ?
C91 C92 H92 120.8 . . ?
C93 C92 H92 120.8 . . ?
C94 C93 C92 120.3(8) . . ?
C94 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?
O2 C94 C89 115.8(7) . . ?
O2 C94 C93 124.9(7) . . ?
C89 C94 C93 119.3(7) . . ?
O2 C94 Cs2 50.0(4) . . ?
C89 C94 Cs2 82.0(5) . . ?
C93 C94 Cs2 138.5(6) . . ?
O6 C95 C96 124.5(5) . . ?
O6 C95 C100 115.4(5) . . ?
C96 C95 C100 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C97 C98 120.0 . . ?
C96 C97 H97 120.0 . . ?
C98 C97 H97 120.0 . . ?
C99 C98 C97 120.0 . . ?
C99 C98 H98 120.0 . . ?
C97 C98 H98 120.0 . . ?
C98 C99 C100 120.0 . . ?
C98 C99 H99 120.0 . . ?
C100 C99 H99 120.0 . . ?
O5 C100 C99 123.7(6) . . ?
O5 C100 C95 116.2(6) . . ?
C99 C100 C95 120.0 . . ?
O1 C101 C102 109.2(7) . . ?
O1 C101 H10A 109.8 . . ?
C102 C101 H10A 109.8 . . ?
O1 C101 H10B 109.8 . . ?
C102 C101 H10B 109.8 . . ?
H10A C101 H10B 108.3 . . ?
O7 C102 C101 109.8(7) . . ?
O7 C102 Cs1 59.8(4) . . ?
C101 C102 Cs1 98.0(6) . . ?
O7 C102 Cs2 51.8(4) . . ?
C101 C102 Cs2 86.9(5) . . ?
Cs1 C102 Cs2 17.4(2) . . ?
O7 C102 H10C 109.7 . . ?
C101 C102 H10C 109.7 . . ?
Cs1 C102 H10C 59.0 . . ?
Cs2 C102 H10C 75.4 . . ?
O7 C102 H10D 109.7 . . ?
C101 C102 H10D 109.7 . . ?
Cs1 C102 H10D 152.2 . . ?
Cs2 C102 H10D 159.6 . . ?
H10C C102 H10D 108.2 . . ?
O7 C103 C104 109.8(8) . . ?
O7 C103 Cs1 58.8(4) . . ?
C104 C103 Cs1 97.9(5) . . ?
O7 C103 H10E 109.7 . . ?
C104 C103 H10E 109.7 . . ?
Cs1 C103 H10E 152.3 . . ?
O7 C103 H10F 109.7 . . ?
C104 C103 H10F 109.7 . . ?
Cs1 C103 H10F 60.1 . . ?
H10E C103 H10F 108.2 . . ?
O6 C104 C103 109.9(7) . . ?
O6 C104 H10G 109.7 . . ?
C103 C104 H10G 109.7 . . ?
O6 C104 H10H 109.7 . . ?
C103 C104 H10H 109.7 . . ?
H10G C104 H10H 108.2 . . ?
O2 C105 C106 113.4(8) . . ?
O2 C105 Cs1 71.3(4) . 2_665 ?
C106 C105 Cs1 97.3(5) . 2_665 ?
O2 C105 H10I 108.9 . . ?
C106 C105 H10I 108.9 . . ?
Cs1 C105 H10I 48.6 2_665 . ?
O2 C105 H10J 108.9 . . ?
C106 C105 H10J 108.9 . . ?
Cs1 C105 H10J 150.3 2_665 . ?
H10I C105 H10J 107.7 . . ?
O3 C106 C105 109.6(8) . . ?
O3 C106 H10K 109.8 . . ?
C105 C106 H10K 109.8 . . ?
O3 C106 H10L 109.8 . . ?
C105 C106 H10L 109.8 . . ?
H10K C106 H10L 108.2 . . ?
C108 O4 C109 91.3(16) . . ?
C108 O4 Cs2 93.5(15) . . ?
C109 O4 Cs2 117.7(10) . . ?
C108 O4 Cs3 111.9(16) . . ?
C109 O4 Cs3 122.8(11) . . ?
Cs2 O4 Cs3 20.2(3) . . ?
C108 O4 Cs1 112.6(15) . . ?
C109 O4 Cs1 121.6(11) . . ?
Cs2 O4 Cs1 20.4(3) . . ?
Cs3 O4 Cs1 1.2(3) . . ?
C108 O4 Cs1 126.9(14) . 2_665 ?
C109 O4 Cs1 136.7(11) . 2_665 ?
Cs2 O4 Cs1 49.7(4) . 2_665 ?
Cs3 O4 Cs1 31.1(3) . 2_665 ?
Cs1 O4 Cs1 31.6(3) . 2_665 ?
C108 O4 Cs3 126.9(14) . 2_665 ?
C109 O4 Cs3 135.1(11) . 2_665 ?
Cs2 O4 Cs3 47.4(5) . 2_665 ?
Cs3 O4 Cs3 28.5(6) . 2_665 ?
Cs1 O4 Cs3 28.9(3) . 2_665 ?
Cs1 O4 Cs3 2.8(3) 2_665 2_665 ?
O3 C107 C108 122.8(18) . . ?
O3 C107 Cs2 83.3(12) . . ?
C108 C107 Cs2 88.2(15) . . ?
O3 C107 Cs3 71.5(11) . . ?
C108 C107 Cs3 85.9(14) . . ?
Cs2 C107 Cs3 16.2(3) . . ?
O3 C107 Cs1 71.4(11) . . ?
C108 C107 Cs1 87.7(14) . . ?
Cs2 C107 Cs1 14.8(3) . . ?
Cs3 C107 Cs1 2.2(3) . . ?
O3 C107 H10M 106.6 . . ?
C108 C107 H10M 106.6 . . ?
Cs2 C107 H10M 152.0 . . ?
Cs3 C107 H10M 165.2 . . ?
Cs1 C107 H10M 163.0 . . ?
O3 C107 H10N 106.6 . . ?
C108 C107 H10N 106.6 . . ?
Cs2 C107 H10N 45.6 . . ?
Cs3 C107 H10N 61.3 . . ?
Cs1 C107 H10N 59.5 . . ?
H10M C107 H10N 106.6 . . ?
O4 C108 C107 109.6(19) . . ?
O4 C108 Cs2 62.3(13) . . ?
C107 C108 Cs2 66.6(14) . . ?
O4 C108 Cs3 48.1(13) . . ?
C107 C108 Cs3 71.7(14) . . ?
Cs2 C108 Cs3 15.9(3) . . ?
O4 C108 H10O 109.8 . . ?
C107 C108 H10O 109.8 . . ?
Cs2 C108 H10O 84.3 . . ?
Cs3 C108 H10O 96.4 . . ?
O4 C108 H10P 109.8 . . ?
C107 C108 H10P 109.8 . . ?
Cs2 C108 H10P 167.3 . . ?
Cs3 C108 H10P 152.4 . . ?
H10O C108 H10P 108.2 . . ?
C110 C109 O4 96.8(13) . . ?
C110 C109 H10Q 112.4 . . ?
O4 C109 H10Q 112.4 . . ?
C110 C109 H10R 112.4 . . ?
O4 C109 H10R 112.4 . . ?
H10Q C109 H10R 110.0 . . ?
O5 C110 C109 104.1(12) . . ?
O5 C110 Cs3 58.6(7) . . ?
C109 C110 Cs3 92.0(9) . . ?
O5 C110 Cs2 50.1(6) . . ?
C109 C110 Cs2 82.5(8) . . ?
Cs3 C110 Cs2 15.7(2) . . ?
O5 C110 H11A 110.9 . . ?
C109 C110 H11A 110.9 . . ?
Cs3 C110 H11A 156.9 . . ?
Cs2 C110 H11A 160.2 . . ?
O5 C110 H11B 110.9 . . ?
C109 C110 H11B 110.9 . . ?
Cs3 C110 H11B 62.6 . . ?
Cs2 C110 H11B 77.8 . . ?
H11A C110 H11B 108.9 . . ?
C208 O4' C209 124(3) . . ?
C208 O4' Cs2 121(2) . . ?
C209 O4' Cs2 109.9(18) . . ?
C208 O4' Cs3 126(2) . . ?
C209 O4' Cs3 95.3(17) . . ?
Cs2 O4' Cs3 20.0(3) . . ?
C208 O4' Cs1 127(2) . . ?
C209 O4' Cs1 94.8(17) . . ?
Cs2 O4' Cs1 19.5(4) . . ?
Cs3 O4' Cs1 1.5(3) . . ?
Cs2 O4' Cs1 46.6(6) . 2_665 ?
Cs3 O4' Cs1 28.3(4) . 2_665 ?
Cs1 O4' Cs1 29.5(3) . 2_665 ?
O3 C207 C208 111(2) . . ?
O3 C207 Cs2 54.3(13) . . ?
C208 C207 Cs2 78.0(17) . . ?
O3 C207 H20A 109.4 . . ?
C208 C207 H20A 109.4 . . ?
Cs2 C207 H20A 163.6 . . ?
O3 C207 H20B 109.4 . . ?
C208 C207 H20B 109.4 . . ?
Cs2 C207 H20B 82.1 . . ?
H20A C207 H20B 108.0 . . ?
O4' C208 C207 121(3) . . ?
O4' C208 Cs2 41.0(15) . . ?
C207 C208 Cs2 79.6(18) . . ?
O4' C208 H20C 107.2 . . ?
C207 C208 H20C 107.2 . . ?
Cs2 C208 H20C 122.8 . . ?
O4' C208 H20D 107.2 . . ?
C207 C208 H20D 107.2 . . ?
Cs2 C208 H20D 125.6 . . ?
H20C C208 H20D 106.8 . . ?
C210 C209 O4' 92(2) . . ?
C210 C209 Cs3 98.6(13) . . ?
O4' C209 Cs3 58.6(15) . . ?
C210 C209 Cs2 87.6(13) . . ?
O4' C209 Cs2 46.6(14) . . ?
Cs3 C209 Cs2 16.3(3) . . ?
C210 C209 Cs1 97.5(13) . . ?
O4' C209 Cs1 60.9(15) . . ?
Cs3 C209 Cs1 2.6(4) . . ?
Cs2 C209 Cs1 17.5(3) . . ?
C210 C209 H20E 113.3 . . ?
O4' C209 H20E 113.3 . . ?
Cs3 C209 H20E 147.8 . . ?
Cs2 C209 H20E 153.3 . . ?
Cs1 C209 H20E 149.2 . . ?
C210 C209 H20F 113.3 . . ?
O4' C209 H20F 113.3 . . ?
Cs3 C209 H20F 57.3 . . ?
Cs2 C209 H20F 72.8 . . ?
Cs1 C209 H20F 55.5 . . ?
H20E C209 H20F 110.6 . . ?
O5 C210 C209 98.3(15) . . ?
O5 C210 H21A 112.1 . . ?
C209 C210 H21A 112.1 . . ?
O5 C210 H21B 112.1 . . ?
C209 C210 H21B 112.1 . . ?
H21A C210 H21B 109.7 . . ?
C5 N1 C1 117.9(6) . . ?
C5 N1 Pd1 120.8(4) . . ?
C1 N1 Pd1 120.5(4) . . ?
C12 N2 C16 117.7(6) . . ?
C12 N2 Pd3 116.9(4) . . ?
C16 N2 Pd3 124.9(5) . . ?
C27 N3 C23 117.2(6) . . ?
C27 N3 Pd4 118.6(4) . . ?
C23 N3 Pd4 122.7(4) . . ?
C28 N4 C32 118.0(6) . . ?
C28 N4 Pd2 122.3(6) . . ?
C32 N4 Pd2 119.5(5) . . ?
C33 N5 C37 118.6(6) . . ?
C33 N5 Pd1 121.0(5) . . ?
C37 N5 Pd1 119.9(5) . . ?
C50 N6 C54 119.1(6) . . ?
C50 N6 Pd2 120.9(5) . . ?
C54 N6 Pd2 119.6(5) . . ?
C59 N7 C55 118.3(7) . . ?
C59 N7 Pd3 119.7(5) . 2_665 ?
C55 N7 Pd3 121.7(5) . 2_665 ?
C64 N8 C60 119.5(7) . . ?
C64 N8 Pd4 121.3(5) . 2_665 ?
C60 N8 Pd4 119.1(5) . 2_665 ?
C69 N9 C70 109.4(7) . . ?
C69 N9 C68 113.5(8) . . ?
C70 N9 C68 104.3(8) . . ?
C69 N9 Pd1 111.1(5) . . ?
C70 N9 Pd1 111.5(5) . . ?
C68 N9 Pd1 106.9(5) . . ?
C65 N10 C66 108.7(8) . . ?
C65 N10 C67 112.2(9) . . ?
C66 N10 C67 105.5(8) . . ?
C65 N10 Pd1 111.6(5) . . ?
C66 N10 Pd1 114.1(6) . . ?
C67 N10 Pd1 104.6(5) . . ?
C72 N11 C73 112.1(14) . . ?
C71' N11 C73' 132(3) . . ?
C72 N11 C71 110.4(12) . . ?
C73 N11 C71 101.7(13) . . ?
C71' N11 C72' 94(2) . . ?
C73' N11 C72' 93(3) . . ?
C71' N11 Pd2 115.8(16) . . ?
C72 N11 Pd2 113.8(11) . . ?
C73 N11 Pd2 107.2(8) . . ?
C73' N11 Pd2 110.3(16) . . ?
C71 N11 Pd2 110.9(8) . . ?
C72' N11 Pd2 99.1(17) . . ?
C75' N12 C74' 113.1(12) . . ?
C76 N12 C74 112.5(8) . . ?
C76 N12 C75 112.2(12) . . ?
C74 N12 C75 105.7(7) . . ?
C75' N12 C76' 108(2) . . ?
C74' N12 C76' 104.8(11) . . ?
C75' N12 Pd2 116.9(17) . . ?
C76 N12 Pd2 109.6(8) . . ?
C74' N12 Pd2 105.3(12) . . ?
C74 N12 Pd2 104.1(6) . . ?
C75 N12 Pd2 112.3(8) . . ?
C76' N12 Pd2 107.7(13) . . ?
C77 N13 C79 110.4(9) . . ?
C77 N13 C78 107.4(8) . . ?
C79 N13 C78 108.0(8) . . ?
C77 N13 Pd3 111.5(5) . . ?
C79 N13 Pd3 106.3(5) . . ?
C78 N13 Pd3 113.2(5) . . ?
C80 N14 C81 110.9(7) . . ?
C80 N14 C82 107.3(7) . . ?
C81 N14 C82 108.9(6) . . ?
C80 N14 Pd3 106.9(5) . . ?
C81 N14 Pd3 109.8(5) . . ?
C82 N14 Pd3 112.9(5) . . ?
C84 N15 C83 108.8(7) . . ?
C84 N15 C85 110.6(8) . . ?
C83 N15 C85 106.3(7) . . ?
C84 N15 Pd4 110.7(5) . . ?
C83 N15 Pd4 115.1(5) . . ?
C85 N15 Pd4 105.3(5) . . ?
C88 N16 C86 109.4(6) . . ?
C88 N16 C87 108.8(6) . . ?
C86 N16 C87 109.8(6) . . ?
C88 N16 Pd4 114.8(4) . . ?
C86 N16 Pd4 105.1(5) . . ?
C87 N16 Pd4 108.8(4) . . ?
C89 O1 C101 119.0(7) . . ?
C89 O1 Cs2 109.7(5) . . ?
C101 O1 Cs2 115.5(5) . . ?
C89 O1 Cs1 123.9(5) . . ?
C101 O1 Cs1 111.7(5) . . ?
Cs2 O1 Cs1 19.9(3) . . ?
C89 O1 Cs3 119.7(6) . . ?
C101 O1 Cs3 115.2(6) . . ?
Cs2 O1 Cs3 17.0(3) . . ?
Cs1 O1 Cs3 4.2(5) . . ?
C94 O2 C105 118.5(7) . . ?
C94 O2 Cs2 110.9(5) . . ?
C105 O2 Cs2 115.2(5) . . ?
C94 O2 Cs3 126.6(5) . . ?
C105 O2 Cs3 108.0(6) . . ?
Cs2 O2 Cs3 18.3(3) . . ?
C94 O2 Cs1 124.6(5) . . ?
C105 O2 Cs1 111.9(5) . . ?
Cs2 O2 Cs1 20.0(3) . . ?
Cs3 O2 Cs1 5.1(5) . . ?
C94 O2 Cs1 154.1(5) . 2_665 ?
C105 O2 Cs1 86.6(4) . 2_665 ?
Cs2 O2 Cs1 47.1(2) . 2_665 ?
Cs3 O2 Cs1 29.5(2) . 2_665 ?
Cs1 O2 Cs1 30.3(2) . 2_665 ?
C94 O2 Cs3 151.1(6) . 2_665 ?
C105 O2 Cs3 90.1(6) . 2_665 ?
Cs2 O2 Cs3 47.5(4) . 2_665 ?
Cs3 O2 Cs3 29.3(5) . 2_665 ?
Cs1 O2 Cs3 29.37(16) . 2_665 ?
Cs1 O2 Cs3 4.7(4) 2_665 2_665 ?
C207 O3 C106 111.4(14) . . ?
C107 O3 C106 119.8(12) . . ?
C207 O3 Cs2 106.0(16) . . ?
C107 O3 Cs2 72.1(12) . . ?
C106 O3 Cs2 118.1(6) . . ?
C207 O3 Cs3 116.9(15) . . ?
C107 O3 Cs3 86.4(12) . . ?
C106 O3 Cs3 121.1(7) . . ?
Cs2 O3 Cs3 18.1(2) . . ?
C107 O3 Cs1 112.8(11) . 2_665 ?
C106 O3 Cs1 114.3(6) . 2_665 ?
Cs2 O3 Cs1 48.1(3) . 2_665 ?
Cs3 O3 Cs1 30.2(2) . 2_665 ?
C207 O3 Cs1 119.2(15) . . ?
C107 O3 Cs1 88.0(12) . . ?
C106 O3 Cs1 118.3(6) . . ?
Cs2 O3 Cs1 18.2(3) . . ?
Cs3 O3 Cs1 2.8(3) . . ?
Cs1 O3 Cs1 30.0(2) 2_665 . ?
C107 O3 Cs3 112.8(12) . 2_665 ?
C106 O3 Cs3 112.3(7) . 2_665 ?
Cs2 O3 Cs3 46.4(4) . 2_665 ?
Cs3 O3 Cs3 28.7(5) . 2_665 ?
Cs1 O3 Cs3 3.2(3) 2_665 2_665 ?
Cs1 O3 Cs3 28.2(2) . 2_665 ?
C100 O5 C110 129.7(9) . . ?
C100 O5 C210 100.4(10) . . ?
C100 O5 Cs2 115.7(5) . . ?
C110 O5 Cs2 109.4(7) . . ?
C210 O5 Cs2 114.3(10) . . ?
C100 O5 Cs3 130.2(6) . . ?
C110 O5 Cs3 99.1(8) . . ?
C210 O5 Cs3 116.2(10) . . ?
Cs2 O5 Cs3 18.9(3) . . ?
C100 O5 Cs1 127.4(4) . . ?
C110 O5 Cs1 102.5(7) . . ?
C210 O5 Cs1 120.8(9) . . ?
Cs2 O5 Cs1 20.1(3) . . ?
Cs3 O5 Cs1 4.7(5) . . ?
C95 O6 C104 118.1(6) . . ?
C95 O6 Cs2 113.7(4) . . ?
C104 O6 Cs2 116.1(5) . . ?
C95 O6 Cs1 126.9(4) . . ?
C104 O6 Cs1 111.9(5) . . ?
Cs2 O6 Cs1 19.7(3) . . ?
C95 O6 Cs3 122.1(6) . . ?
C104 O6 Cs3 116.5(6) . . ?
Cs2 O6 Cs3 17.4(3) . . ?
Cs1 O6 Cs3 4.8(5) . . ?
C103 O7 C102 112.5(7) . . ?
C103 O7 Cs2 110.8(5) . . ?
C102 O7 Cs2 108.0(5) . . ?
C103 O7 Cs1 99.5(5) . . ?
C102 O7 Cs1 97.9(5) . . ?
Cs2 O7 Cs1 20.8(3) . . ?
C103 O7 Cs3 100.5(5) . . ?
C102 O7 Cs3 100.3(6) . . ?
Cs2 O7 Cs3 17.7(4) . . ?
Cs1 O7 Cs3 3.3(4) . . ?
O8 N17 O10 117.8(10) . . ?
O8 N17 O9 120.2(10) . . ?
O10 N17 O9 121.9(9) . . ?
O11' N18 O13' 124.3(12) . . ?
O11 N18 O13 121.8(15) . . ?
O11' N18 O12' 120.8(12) . . ?
O13' N18 O12' 110.1(13) . . ?
O11 N18 O12 113.8(16) . . ?
O13 N18 O12 108.8(15) . . ?
O14 N19 O15 124.0(18) . . ?
O14 N19 O16 115.2(17) . . ?
O15 N19 O16 120.8(18) . . ?
O14' N19' O15' 119(3) . . ?
O14' N19' O16' 117(3) . . ?
O15' N19' O16' 118(3) . . ?
O18 N20 O19 118.6(13) . . ?
O18 N20 O17 119.0(13) . . ?
O19 N20 O17 122.0(12) . . ?
O21 N21 O22 119.5(19) . . ?
O21 N21 O20 123.1(19) . . ?
O22 N21 O20 116.2(18) . . ?
O20' N21' O21' 122(2) . . ?
O20' N21' O22' 121(2) . . ?
O21' N21' O22' 116.6(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cs3 Cs1 Cs2 Cs3 40(3) 2_665 . . . ?
Cs1 Cs1 Cs2 Cs3 33(3) 2_665 . . . ?
Cs2 Cs1 Cs2 Cs3 33(3) 2_665 . . . ?
O7 Cs1 Cs2 Cs3 -167(3) . . . . ?
O4 Cs1 Cs2 Cs3 -13(3) . . . . ?
O4' Cs1 Cs2 Cs3 -17(3) . . . . ?
O5 Cs1 Cs2 Cs3 -68(3) . . . . ?
O2 Cs1 Cs2 Cs3 92(3) . . . . ?
O1 Cs1 Cs2 Cs3 139(3) . . . . ?
O6 Cs1 Cs2 Cs3 -115(3) . . . . ?
O4 Cs1 Cs2 Cs3 140(4) 2_665 . . . ?
Cs3 Cs1 Cs2 Cs1 7.1(9) 2_665 . . 2_665 ?
Cs2 Cs1 Cs2 Cs1 -0.006(2) 2_665 . . 2_665 ?
O7 Cs1 Cs2 Cs1 159.6(9) . . . 2_665 ?
O4 Cs1 Cs2 Cs1 -46.5(9) . . . 2_665 ?
O4' Cs1 Cs2 Cs1 -49.8(10) . . . 2_665 ?
O5 Cs1 Cs2 Cs1 -101.1(8) . . . 2_665 ?
O2 Cs1 Cs2 Cs1 59.1(9) . . . 2_665 ?
O1 Cs1 Cs2 Cs1 106.0(8) . . . 2_665 ?
O6 Cs1 Cs2 Cs1 -147.8(8) . . . 2_665 ?
O4 Cs1 Cs2 Cs1 106.8(12) 2_665 . . 2_665 ?
Cs1 Cs1 Cs2 Cs3 -7.1(9) 2_665 . . 2_665 ?
Cs2 Cs1 Cs2 Cs3 -7.1(9) 2_665 . . 2_665 ?
O7 Cs1 Cs2 Cs3 152.6(10) . . . 2_665 ?
O4 Cs1 Cs2 Cs3 -53.5(10) . . . 2_665 ?
O4' Cs1 Cs2 Cs3 -56.9(11) . . . 2_665 ?
O5 Cs1 Cs2 Cs3 -108.1(9) . . . 2_665 ?
O2 Cs1 Cs2 Cs3 52.1(10) . . . 2_665 ?
O1 Cs1 Cs2 Cs3 98.9(9) . . . 2_665 ?
O6 Cs1 Cs2 Cs3 -154.8(9) . . . 2_665 ?
O4 Cs1 Cs2 Cs3 99.7(12) 2_665 . . 2_665 ?
Cs3 Cs1 Cs2 O4' 56.9(11) 2_665 . . . ?
Cs1 Cs1 Cs2 O4' 49.8(10) 2_665 . . . ?
Cs2 Cs1 Cs2 O4' 49.8(10) 2_665 . . . ?
O7 Cs1 Cs2 O4' -150.6(6) . . . . ?
O5 Cs1 Cs2 O4' -51.2(5) . . . . ?
O2 Cs1 Cs2 O4' 108.9(6) . . . . ?
O1 Cs1 Cs2 O4' 155.8(6) . . . . ?
O6 Cs1 Cs2 O4' -98.0(6) . . . . ?
Cs3 Cs1 Cs2 O4 53.5(10) 2_665 . . . ?
Cs1 Cs1 Cs2 O4 46.5(9) 2_665 . . . ?
Cs2 Cs1 Cs2 O4 46.4(9) 2_665 . . . ?
O7 Cs1 Cs2 O4 -153.9(3) . . . . ?
O5 Cs1 Cs2 O4 -54.6(3) . . . . ?
O2 Cs1 Cs2 O4 105.6(3) . . . . ?
O1 Cs1 Cs2 O4 152.4(4) . . . . ?
O6 Cs1 Cs2 O4 -101.3(3) . . . . ?
O4 Cs1 Cs2 O4 153.3(5) 2_665 . . . ?
Cs3 Cs1 Cs2 C107 15.6(12) 2_665 . . . ?
Cs1 Cs1 Cs2 C107 8.5(12) 2_665 . . . ?
Cs2 Cs1 Cs2 C107 8.5(12) 2_665 . . . ?
O7 Cs1 Cs2 C107 168.1(6) . . . . ?
O4 Cs1 Cs2 C107 -37.9(6) . . . . ?
O5 Cs1 Cs2 C107 -92.5(6) . . . . ?
O2 Cs1 Cs2 C107 67.6(5) . . . . ?
O1 Cs1 Cs2 C107 114.5(6) . . . . ?
O6 Cs1 Cs2 C107 -139.2(6) . . . . ?
O4 Cs1 Cs2 C107 115.3(7) 2_665 . . . ?
Cs3 Cs1 Cs2 O5 108.1(9) 2_665 . . . ?
Cs1 Cs1 Cs2 O5 101.1(8) 2_665 . . . ?
Cs2 Cs1 Cs2 O5 101.0(8) 2_665 . . . ?
O7 Cs1 Cs2 O5 -99.3(2) . . . . ?
O4 Cs1 Cs2 O5 54.6(3) . . . . ?
O4' Cs1 Cs2 O5 51.2(5) . . . . ?
O2 Cs1 Cs2 O5 160.2(3) . . . . ?
O1 Cs1 Cs2 O5 -153.0(2) . . . . ?
O6 Cs1 Cs2 O5 -46.72(17) . . . . ?
O4 Cs1 Cs2 O5 -152.1(6) 2_665 . . . ?
Cs3 Cs1 Cs2 O2 -52.1(10) 2_665 . . . ?
Cs1 Cs1 Cs2 O2 -59.1(9) 2_665 . . . ?
Cs2 Cs1 Cs2 O2 -59.1(9) 2_665 . . . ?
O7 Cs1 Cs2 O2 100.5(2) . . . . ?
O4 Cs1 Cs2 O2 -105.6(3) . . . . ?
O4' Cs1 Cs2 O2 -108.9(6) . . . . ?
O5 Cs1 Cs2 O2 -160.2(3) . . . . ?
O1 Cs1 Cs2 O2 46.86(16) . . . . ?
O6 Cs1 Cs2 O2 153.1(2) . . . . ?
O4 Cs1 Cs2 O2 47.7(7) 2_665 . . . ?
Cs3 Cs1 Cs2 O7 -152.6(10) 2_665 . . . ?
Cs1 Cs1 Cs2 O7 -159.6(9) 2_665 . . . ?
Cs2 Cs1 Cs2 O7 -159.6(9) 2_665 . . . ?
O4 Cs1 Cs2 O7 153.9(3) . . . . ?
O4' Cs1 Cs2 O7 150.6(6) . . . . ?
O5 Cs1 Cs2 O7 99.3(2) . . . . ?
O2 Cs1 Cs2 O7 -100.5(2) . . . . ?
O1 Cs1 Cs2 O7 -53.63(18) . . . . ?
O6 Cs1 Cs2 O7 52.62(17) . . . . ?
O4 Cs1 Cs2 O7 -52.8(7) 2_665 . . . ?
Cs3 Cs1 Cs2 O3 1.3(10) 2_665 . . . ?
Cs1 Cs1 Cs2 O3 -5.8(9) 2_665 . . . ?
Cs2 Cs1 Cs2 O3 -5.8(9) 2_665 . . . ?
O7 Cs1 Cs2 O3 153.8(2) . . . . ?
O4 Cs1 Cs2 O3 -52.2(3) . . . . ?
O4' Cs1 Cs2 O3 -55.6(6) . . . . ?
O5 Cs1 Cs2 O3 -106.8(3) . . . . ?
O2 Cs1 Cs2 O3 53.3(2) . . . . ?
O1 Cs1 Cs2 O3 100.2(2) . . . . ?
O6 Cs1 Cs2 O3 -153.6(3) . . . . ?
O4 Cs1 Cs2 O3 101.0(7) 2_665 . . . ?
Cs3 Cs1 Cs2 O1 -98.9(9) 2_665 . . . ?
Cs1 Cs1 Cs2 O1 -106.0(8) 2_665 . . . ?
Cs2 Cs1 Cs2 O1 -106.0(8) 2_665 . . . ?
O7 Cs1 Cs2 O1 53.63(18) . . . . ?
O4 Cs1 Cs2 O1 -152.4(4) . . . . ?
O4' Cs1 Cs2 O1 -155.8(6) . . . . ?
O5 Cs1 Cs2 O1 153.0(2) . . . . ?
O2 Cs1 Cs2 O1 -46.86(16) . . . . ?
O6 Cs1 Cs2 O1 106.3(2) . . . . ?
O4 Cs1 Cs2 O1 0.8(7) 2_665 . . . ?
Cs1 Cs2 Cs3 Cs3 -108(7) . . . 2_665 ?
Cs1 Cs2 Cs3 Cs3 17(3) 2_665 . . 2_665 ?
O4' Cs2 Cs3 Cs3 89(7) . . . 2_665 ?
O4 Cs2 Cs3 Cs3 86(7) . . . 2_665 ?
C107 Cs2 Cs3 Cs3 51(7) . . . 2_665 ?
O5 Cs2 Cs3 Cs3 141(7) . . . 2_665 ?
O2 Cs2 Cs3 Cs3 -20(7) . . . 2_665 ?
O7 Cs2 Cs3 Cs3 -120(7) . . . 2_665 ?
O3 Cs2 Cs3 Cs3 34(7) . . . 2_665 ?
O1 Cs2 Cs3 Cs3 -66(7) . . . 2_665 ?
Cs1 Cs2 Cs3 Cs1 -125(5) . . . 2_665 ?
Cs3 Cs2 Cs3 Cs1 -17(3) 2_665 . . 2_665 ?
O4' Cs2 Cs3 Cs1 71(3) . . . 2_665 ?
O4 Cs2 Cs3 Cs1 68(4) . . . 2_665 ?
C107 Cs2 Cs3 Cs1 33(4) . . . 2_665 ?
O5 Cs2 Cs3 Cs1 124(4) . . . 2_665 ?
O2 Cs2 Cs3 Cs1 -37(3) . . . 2_665 ?
O7 Cs2 Cs3 Cs1 -138(3) . . . 2_665 ?
O3 Cs2 Cs3 Cs1 17(3) . . . 2_665 ?
O1 Cs2 Cs3 Cs1 -83(4) . . . 2_665 ?
Cs1 Cs2 Cs3 Cs2 -108(7) . . . 2_665 ?
Cs1 Cs2 Cs3 Cs2 17(3) 2_665 . . 2_665 ?
Cs3 Cs2 Cs3 Cs2 -0.001(10) 2_665 . . 2_665 ?
O4' Cs2 Cs3 Cs2 89(7) . . . 2_665 ?
O4 Cs2 Cs3 Cs2 86(7) . . . 2_665 ?
C107 Cs2 Cs3 Cs2 51(7) . . . 2_665 ?
O5 Cs2 Cs3 Cs2 141(7) . . . 2_665 ?
O2 Cs2 Cs3 Cs2 -20(7) . . . 2_665 ?
O7 Cs2 Cs3 Cs2 -120(7) . . . 2_665 ?
O3 Cs2 Cs3 Cs2 34(7) . . . 2_665 ?
O1 Cs2 Cs3 Cs2 -66(7) . . . 2_665 ?
Cs1 Cs2 Cs3 O4 167(3) . . . . ?
Cs1 Cs2 Cs3 O4 -68(4) 2_665 . . . ?
Cs3 Cs2 Cs3 O4 -86(7) 2_665 . . . ?
C107 Cs2 Cs3 O4 -35.3(5) . . . . ?
O5 Cs2 Cs3 O4 55.1(3) . . . . ?
O2 Cs2 Cs3 O4 -105.6(3) . . . . ?
O7 Cs2 Cs3 O4 154.0(3) . . . . ?
O3 Cs2 Cs3 O4 -51.4(3) . . . . ?
O1 Cs2 Cs3 O4 -151.9(4) . . . . ?
Cs1 Cs2 Cs3 O4' 164(3) . . . . ?
Cs1 Cs2 Cs3 O4' -71(3) 2_665 . . . ?
Cs3 Cs2 Cs3 O4' -89(7) 2_665 . . . ?
O5 Cs2 Cs3 O4' 52.3(5) . . . . ?
O2 Cs2 Cs3 O4' -108.3(5) . . . . ?
O7 Cs2 Cs3 O4' 151.2(5) . . . . ?
O3 Cs2 Cs3 O4' -54.2(5) . . . . ?
O1 Cs2 Cs3 O4' -154.7(6) . . . . ?
Cs1 Cs2 Cs3 O5 111(3) . . . . ?
Cs1 Cs2 Cs3 O5 -124(4) 2_665 . . . ?
Cs3 Cs2 Cs3 O5 -141(7) 2_665 . . . ?
O4' Cs2 Cs3 O5 -52.3(5) . . . . ?
O4 Cs2 Cs3 O5 -55.1(3) . . . . ?
C107 Cs2 Cs3 O5 -90.4(5) . . . . ?
O2 Cs2 Cs3 O5 -160.7(3) . . . . ?
O7 Cs2 Cs3 O5 98.9(3) . . . . ?
O3 Cs2 Cs3 O5 -106.5(3) . . . . ?
O1 Cs2 Cs3 O5 153.0(3) . . . . ?
Cs1 Cs2 Cs3 O2 -88(3) . . . . ?
Cs1 Cs2 Cs3 O2 37(3) 2_665 . . . ?
Cs3 Cs2 Cs3 O2 20(7) 2_665 . . . ?
O4' Cs2 Cs3 O2 108.3(5) . . . . ?
O4 Cs2 Cs3 O2 105.6(3) . . . . ?
C107 Cs2 Cs3 O2 70.3(5) . . . . ?
O5 Cs2 Cs3 O2 160.7(3) . . . . ?
O7 Cs2 Cs3 O2 -100.5(2) . . . . ?
O3 Cs2 Cs3 O2 54.1(2) . . . . ?
O1 Cs2 Cs3 O2 -46.3(3) . . . . ?
Cs1 Cs2 Cs3 O3 -142(3) . . . . ?
Cs1 Cs2 Cs3 O3 -17(3) 2_665 . . . ?
Cs3 Cs2 Cs3 O3 -34(7) 2_665 . . . ?
O4' Cs2 Cs3 O3 54.2(5) . . . . ?
O4 Cs2 Cs3 O3 51.4(3) . . . . ?
C107 Cs2 Cs3 O3 16.2(5) . . . . ?
O5 Cs2 Cs3 O3 106.5(3) . . . . ?
O2 Cs2 Cs3 O3 -54.1(2) . . . . ?
O7 Cs2 Cs3 O3 -154.6(3) . . . . ?
O1 Cs2 Cs3 O3 -100.5(3) . . . . ?
Cs1 Cs2 Cs3 O7 13(3) . . . . ?
Cs1 Cs2 Cs3 O7 138(3) 2_665 . . . ?
Cs3 Cs2 Cs3 O7 120(7) 2_665 . . . ?
O4' Cs2 Cs3 O7 -151.2(5) . . . . ?
O4 Cs2 Cs3 O7 -154.0(3) . . . . ?
C107 Cs2 Cs3 O7 170.8(6) . . . . ?
O5 Cs2 Cs3 O7 -98.9(3) . . . . ?
O2 Cs2 Cs3 O7 100.5(2) . . . . ?
O3 Cs2 Cs3 O7 154.6(3) . . . . ?
O1 Cs2 Cs3 O7 54.1(3) . . . . ?
Cs1 Cs2 Cs3 O6 65(3) . . . . ?
Cs1 Cs2 Cs3 O6 -170(3) 2_665 . . . ?
Cs3 Cs2 Cs3 O6 173(7) 2_665 . . . ?
O4' Cs2 Cs3 O6 -98.5(5) . . . . ?
O4 Cs2 Cs3 O6 -101.3(3) . . . . ?
C107 Cs2 Cs3 O6 -136.5(6) . . . . ?
O5 Cs2 Cs3 O6 -46.2(3) . . . . ?
O2 Cs2 Cs3 O6 153.2(3) . . . . ?
O7 Cs2 Cs3 O6 52.69(19) . . . . ?
O3 Cs2 Cs3 O6 -152.7(3) . . . . ?
O1 Cs2 Cs3 O6 106.8(4) . . . . ?
Cs1 Cs2 Cs3 O1 -42(3) . . . . ?
Cs1 Cs2 Cs3 O1 83(4) 2_665 . . . ?
Cs3 Cs2 Cs3 O1 66(7) 2_665 . . . ?
O4' Cs2 Cs3 O1 154.7(6) . . . . ?
O4 Cs2 Cs3 O1 151.9(4) . . . . ?
C107 Cs2 Cs3 O1 116.6(5) . . . . ?
O5 Cs2 Cs3 O1 -153.0(3) . . . . ?
O2 Cs2 Cs3 O1 46.3(3) . . . . ?
O7 Cs2 Cs3 O1 -54.1(3) . . . . ?
O3 Cs2 Cs3 O1 100.5(3) . . . . ?
N1 C1 C2 C3 -2.9(11) . . . . ?
C1 C2 C3 C4 3.5(10) . . . . ?
C1 C2 C3 C6 179.8(6) . . . . ?
C2 C3 C4 C5 -1.7(10) . . . . ?
C6 C3 C4 C5 -177.9(6) . . . . ?
C3 C4 C5 N1 -0.8(10) . . . . ?
C4 C3 C6 C7 -154.2(7) . . . . ?
C2 C3 C6 C7 29.8(10) . . . . ?
C4 C3 C6 C11 29.0(10) . . . . ?
C2 C3 C6 C11 -147.0(7) . . . . ?
C11 C6 C7 C8 -0.8(10) . . . . ?
C3 C6 C7 C8 -177.7(6) . . . . ?
C6 C7 C8 C9 1.5(10) . . . . ?
C6 C7 C8 C14 -178.5(6) . . . . ?
C7 C8 C9 C10 -1.5(10) . . . . ?
C14 C8 C9 C10 178.5(6) . . . . ?
C8 C9 C10 C11 0.8(9) . . . . ?
C8 C9 C10 C18 178.7(6) . . . . ?
C9 C10 C11 C6 -0.1(9) . . . . ?
C18 C10 C11 C6 -178.0(6) . . . . ?
C7 C6 C11 C10 0.1(10) . . . . ?
C3 C6 C11 C10 177.0(6) . . . . ?
N2 C12 C13 C14 1.2(12) . . . . ?
C12 C13 C14 C15 -1.4(11) . . . . ?
C12 C13 C14 C8 178.1(7) . . . . ?
C7 C8 C14 C15 147.9(7) . . . . ?
C9 C8 C14 C15 -32.0(10) . . . . ?
C7 C8 C14 C13 -31.5(10) . . . . ?
C9 C8 C14 C13 148.5(7) . . . . ?
C13 C14 C15 C16 0.3(10) . . . . ?
C8 C14 C15 C16 -179.2(6) . . . . ?
C14 C15 C16 N2 1.1(11) . . . . ?
C22 C17 C18 C19 0.5(10) . . . . ?
C22 C17 C18 C10 179.0(6) . . . . ?
C9 C10 C18 C19 9.6(9) . . . . ?
C11 C10 C18 C19 -172.6(6) . . . . ?
C9 C10 C18 C17 -168.8(6) . . . . ?
C11 C10 C18 C17 9.0(9) . . . . ?
C17 C18 C19 C20 1.7(9) . . . . ?
C10 C18 C19 C20 -176.8(6) . . . . ?
C18 C19 C20 C21 -2.8(10) . . . . ?
C18 C19 C20 C25 173.2(6) . . . . ?
C19 C20 C21 C22 1.6(10) . . . . ?
C25 C20 C21 C22 -174.3(6) . . . . ?
C20 C21 C22 C17 0.6(11) . . . . ?
C20 C21 C22 C30 -177.9(6) . . . . ?
C18 C17 C22 C21 -1.6(11) . . . . ?
C18 C17 C22 C30 176.8(6) . . . . ?
N3 C23 C24 C25 -2.7(10) . . . . ?
C23 C24 C25 C26 3.6(9) . . . . ?
C23 C24 C25 C20 -174.3(6) . . . . ?
C19 C20 C25 C26 -148.5(6) . . . . ?
C21 C20 C25 C26 27.3(10) . . . . ?
C19 C20 C25 C24 29.3(10) . . . . ?
C21 C20 C25 C24 -154.9(6) . . . . ?
C24 C25 C26 C27 -1.8(10) . . . . ?
C20 C25 C26 C27 176.2(6) . . . . ?
C25 C26 C27 N3 -1.1(11) . . . . ?
N4 C28 C29 C30 -0.5(12) . . . . ?
C28 C29 C30 C31 0.8(12) . . . . ?
C28 C29 C30 C22 -176.6(7) . . . . ?
C21 C22 C30 C31 -32.6(11) . . . . ?
C17 C22 C30 C31 148.9(8) . . . . ?
C21 C22 C30 C29 144.7(7) . . . . ?
C17 C22 C30 C29 -33.7(11) . . . . ?
C29 C30 C31 C32 -0.9(13) . . . . ?
C22 C30 C31 C32 176.5(8) . . . . ?
C30 C31 C32 N4 0.7(14) . . . . ?
N5 C33 C34 C35 -1.3(13) . . . . ?
C33 C34 C35 C36 -0.1(13) . . . . ?
C33 C34 C35 C38 175.3(8) . . . . ?
C34 C35 C36 C37 0.5(13) . . . . ?
C38 C35 C36 C37 -175.0(8) . . . . ?
C35 C36 C37 N5 0.6(14) . . . . ?
C34 C35 C38 C39 -27.0(12) . . . . ?
C36 C35 C38 C39 148.2(8) . . . . ?
C34 C35 C38 C43 158.4(8) . . . . ?
C36 C35 C38 C43 -26.4(13) . . . . ?
C43 C38 C39 C40 -2.0(12) . . . . ?
C35 C38 C39 C40 -176.5(7) . . . . ?
C38 C39 C40 C41 0.4(12) . . . . ?
C38 C39 C40 C62 174.6(8) . . . . ?
C39 C40 C41 C42 1.5(13) . . . . ?
C62 C40 C41 C42 -172.6(8) . . . . ?
C40 C41 C42 C43 -1.6(12) . . . . ?
C40 C41 C42 C44 176.0(8) . . . . ?
C41 C42 C43 C38 0.0(12) . . . . ?
C44 C42 C43 C38 -177.6(8) . . . . ?
C39 C38 C43 C42 1.9(13) . . . . ?
C35 C38 C43 C42 176.3(8) . . . . ?
C43 C42 C44 C49 175.3(8) . . . . ?
C41 C42 C44 C49 -2.3(12) . . . . ?
C43 C42 C44 C45 -2.8(12) . . . . ?
C41 C42 C44 C45 179.6(7) . . . . ?
C49 C44 C45 C46 0.8(12) . . . . ?
C42 C44 C45 C46 178.9(7) . . . . ?
C44 C45 C46 C47 -0.8(12) . . . . ?
C44 C45 C46 C52 -179.6(7) . . . . ?
C45 C46 C47 C48 0.2(12) . . . . ?
C52 C46 C47 C48 179.0(7) . . . . ?
C46 C47 C48 C49 0.6(12) . . . . ?
C46 C47 C48 C57 179.5(7) . . . . ?
C45 C44 C49 C48 0.0(12) . . . . ?
C42 C44 C49 C48 -178.1(7) . . . . ?
C47 C48 C49 C44 -0.7(12) . . . . ?
C57 C48 C49 C44 -179.6(8) . . . . ?
N6 C50 C51 C52 -0.7(11) . . . . ?
C50 C51 C52 C53 1.1(11) . . . . ?
C50 C51 C52 C46 -178.9(7) . . . . ?
C45 C46 C52 C53 -145.2(8) . . . . ?
C47 C46 C52 C53 36.0(11) . . . . ?
C45 C46 C52 C51 34.8(11) . . . . ?
C47 C46 C52 C51 -144.0(8) . . . . ?
C51 C52 C53 C54 -0.8(12) . . . . ?
C46 C52 C53 C54 179.2(8) . . . . ?
C52 C53 C54 N6 0.0(12) . . . . ?
N7 C55 C56 C57 0.7(13) . . . . ?
C55 C56 C57 C58 -0.7(13) . . . . ?
C55 C56 C57 C48 176.6(8) . . . . ?
C47 C48 C57 C58 -39.9(12) . . . . ?
C49 C48 C57 C58 139.0(9) . . . . ?
C47 C48 C57 C56 143.0(9) . . . . ?
C49 C48 C57 C56 -38.1(13) . . . . ?
C56 C57 C58 C59 -0.6(13) . . . . ?
C48 C57 C58 C59 -177.9(8) . . . . ?
C57 C58 C59 N7 2.0(14) . . . . ?
N8 C60 C61 C62 -1.8(13) . . . . ?
C60 C61 C62 C63 5.5(13) . . . . ?
C60 C61 C62 C40 -174.9(8) . . . . ?
C41 C40 C62 C63 26.0(13) . . . . ?
C39 C40 C62 C63 -148.1(9) . . . . ?
C41 C40 C62 C61 -153.6(9) . . . . ?
C39 C40 C62 C61 32.3(12) . . . . ?
C61 C62 C63 C64 -5.7(13) . . . . ?
C40 C62 C63 C64 174.7(8) . . . . ?
C62 C63 C64 N8 2.3(14) . . . . ?
N10 C67 C68 N9 44.5(16) . . . . ?
N11 C73 C74 N12 -57(2) . . . . ?
N11 C73' C74' N12 45(5) . . . . ?
N13 C79 C80 N14 -46.7(15) . . . . ?
N15 C85 C86 N16 54.3(10) . . . . ?
C94 C89 C90 C91 2.6(13) . . . . ?
O1 C89 C90 C91 -177.9(8) . . . . ?
C89 C90 C91 C92 1.8(13) . . . . ?
C90 C91 C92 C93 -5.0(14) . . . . ?
C91 C92 C93 C94 4.0(13) . . . . ?
C90 C89 C94 O2 176.6(7) . . . . ?
O1 C89 C94 O2 -2.9(11) . . . . ?
C90 C89 C94 C93 -3.5(13) . . . . ?
O1 C89 C94 C93 177.0(7) . . . . ?
C90 C89 C94 Cs2 -145.5(8) . . . . ?
O1 C89 C94 Cs2 35.0(7) . . . . ?
C92 C93 C94 O2 -179.9(8) . . . . ?
C92 C93 C94 C89 0.2(13) . . . . ?
C92 C93 C94 Cs2 113.3(9) . . . . ?
O6 C95 C96 C97 177.4(6) . . . . ?
C100 C95 C96 C97 0.0 . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C96 C97 C98 C99 0.0 . . . . ?
C97 C98 C99 C100 0.0 . . . . ?
C98 C99 C100 O5 177.7(7) . . . . ?
C98 C99 C100 C95 0.0 . . . . ?
O6 C95 C100 O5 4.5(7) . . . . ?
C96 C95 C100 O5 -177.9(6) . . . . ?
O6 C95 C100 C99 -177.6(6) . . . . ?
C96 C95 C100 C99 0.0 . . . . ?
O1 C101 C102 O7 -74.8(9) . . . . ?
O1 C101 C102 Cs1 -14.0(7) . . . . ?
O1 C101 C102 Cs2 -27.5(7) . . . . ?
O7 C103 C104 O6 70.4(10) . . . . ?
Cs1 C103 C104 O6 10.7(8) . . . . ?
O2 C105 C106 O3 -63.8(11) . . . . ?
Cs1 C105 C106 O3 9.0(9) 2_665 . . . ?
C109 O4 C108 C107 166(2) . . . . ?
Cs2 O4 C108 C107 48(2) . . . . ?
Cs3 O4 C108 C107 40(2) . . . . ?
Cs1 O4 C108 C107 41(2) . . . . ?
Cs1 O4 C108 C107 8(3) 2_665 . . . ?
Cs3 O4 C108 C107 12(3) 2_665 . . . ?
C109 O4 C108 Cs2 117.8(11) . . . . ?
Cs3 O4 C108 Cs2 -8.5(5) . . . . ?
Cs1 O4 C108 Cs2 -7.5(5) . . . . ?
Cs1 O4 C108 Cs2 -40.2(12) 2_665 . . . ?
Cs3 O4 C108 Cs2 -36.6(12) 2_665 . . . ?
C109 O4 C108 Cs3 126.4(14) . . . . ?
Cs2 O4 C108 Cs3 8.5(5) . . . . ?
Cs1 O4 C108 Cs3 1.1(4) . . . . ?
Cs1 O4 C108 Cs3 -31.6(9) 2_665 . . . ?
Cs3 O4 C108 Cs3 -28.1(10) 2_665 . . . ?
O3 C107 C108 O4 35(3) . . . . ?
Cs2 C107 C108 O4 -46(2) . . . . ?
Cs3 C107 C108 O4 -30(2) . . . . ?
Cs1 C107 C108 O4 -31(2) . . . . ?
O3 C107 C108 Cs2 81(2) . . . . ?
Cs3 C107 C108 Cs2 16.1(3) . . . . ?
Cs1 C107 C108 Cs2 14.8(3) . . . . ?
O3 C107 C108 Cs3 65(2) . . . . ?
Cs2 C107 C108 Cs3 -16.1(3) . . . . ?
Cs1 C107 C108 Cs3 -1.3(3) . . . . ?
C108 O4 C109 C110 -153.4(17) . . . . ?
Cs2 O4 C109 C110 -58.8(14) . . . . ?
Cs3 O4 C109 C110 -36.1(16) . . . . ?
Cs1 O4 C109 C110 -35.7(15) . . . . ?
Cs1 O4 C109 C110 1(2) 2_665 . . . ?
Cs3 O4 C109 C110 -2.7(19) 2_665 . . . ?
O4 C109 C110 O5 81.5(14) . . . . ?
O4 C109 C110 Cs3 23.4(11) . . . . ?
O4 C109 C110 Cs2 36.0(10) . . . . ?
C209 O4' C208 C207 -150(3) . . . . ?
Cs2 O4' C208 C207 2(4) . . . . ?
Cs3 O4' C208 C207 -21(4) . . . . ?
Cs1 O4' C208 C207 -20(4) . . . . ?
Cs1 O4' C208 C207 -49(3) 2_665 . . . ?
C209 O4' C208 Cs2 -152(5) . . . . ?
Cs3 O4' C208 Cs2 -23.2(8) . . . . ?
Cs1 O4' C208 Cs2 -22.3(8) . . . . ?
Cs1 O4' C208 Cs2 -51.6(15) 2_665 . . . ?
O3 C207 C208 O4' 42(4) . . . . ?
Cs2 C207 C208 O4' -1(3) . . . . ?
O3 C207 C208 Cs2 44(2) . . . . ?
C208 O4' C209 C210 -120(3) . . . . ?
Cs2 O4' C209 C210 84.7(18) . . . . ?
Cs3 O4' C209 C210 98.8(15) . . . . ?
Cs1 O4' C209 C210 97.4(14) . . . . ?
Cs1 O4' C209 C210 125.5(14) 2_665 . . . ?
C208 O4' C209 Cs3 141(4) . . . . ?
Cs2 O4' C209 Cs3 -14.0(6) . . . . ?
Cs1 O4' C209 Cs3 -1.4(4) . . . . ?
Cs1 O4' C209 Cs3 26.8(5) 2_665 . . . ?
C208 O4' C209 Cs2 155(4) . . . . ?
Cs3 O4' C209 Cs2 14.0(6) . . . . ?
Cs1 O4' C209 Cs2 12.6(6) . . . . ?
Cs1 O4' C209 Cs2 40.8(10) 2_665 . . . ?
C208 O4' C209 Cs1 142(4) . . . . ?
Cs2 O4' C209 Cs1 -12.6(6) . . . . ?
Cs3 O4' C209 Cs1 1.4(4) . . . . ?
Cs1 O4' C209 Cs1 28.2(4) 2_665 . . . ?
O4' C209 C210 O5 -84(2) . . . . ?
Cs3 C209 C210 O5 -25.3(18) . . . . ?
Cs2 C209 C210 O5 -37.5(15) . . . . ?
Cs1 C209 C210 O5 -22.9(18) . . . . ?
C4 C5 N1 C1 1.7(10) . . . . ?
C4 C5 N1 Pd1 172.1(5) . . . . ?
C2 C1 N1 C5 0.2(10) . . . . ?
C2 C1 N1 Pd1 -170.2(6) . . . . ?
C13 C12 N2 C16 0.2(11) . . . . ?
C13 C12 N2 Pd3 172.9(6) . . . . ?
C15 C16 N2 C12 -1.4(10) . . . . ?
C15 C16 N2 Pd3 -173.4(5) . . . . ?
C26 C27 N3 C23 2.2(10) . . . . ?
C26 C27 N3 Pd4 -164.4(5) . . . . ?
C24 C23 N3 C27 -0.3(9) . . . . ?
C24 C23 N3 Pd4 165.7(5) . . . . ?
C29 C28 N4 C32 0.3(12) . . . . ?
C29 C28 N4 Pd2 -174.3(6) . . . . ?
C31 C32 N4 C28 -0.4(13) . . . . ?
C31 C32 N4 Pd2 174.4(7) . . . . ?
C34 C33 N5 C37 2.3(12) . . . . ?
C34 C33 N5 Pd1 174.1(6) . . . . ?
C36 C37 N5 C33 -1.9(12) . . . . ?
C36 C37 N5 Pd1 -173.9(7) . . . . ?
C51 C50 N6 C54 -0.2(10) . . . . ?
C51 C50 N6 Pd2 173.2(5) . . . . ?
C53 C54 N6 C50 0.5(11) . . . . ?
C53 C54 N6 Pd2 -173.0(6) . . . . ?
C58 C59 N7 C55 -2.0(12) . . . . ?
C58 C59 N7 Pd3 171.8(7) . . . 2_665 ?
C56 C55 N7 C59 0.7(12) . . . . ?
C56 C55 N7 Pd3 -173.0(6) . . . 2_665 ?
C63 C64 N8 C60 1.5(13) . . . . ?
C63 C64 N8 Pd4 178.0(7) . . . 2_665 ?
C61 C60 N8 C64 -1.7(12) . . . . ?
C61 C60 N8 Pd4 -178.3(6) . . . 2_665 ?
C67 C68 N9 C69 90.4(12) . . . . ?
C67 C68 N9 C70 -150.6(11) . . . . ?
C67 C68 N9 Pd1 -32.4(12) . . . . ?
C68 C67 N10 C65 89.9(12) . . . . ?
C68 C67 N10 C66 -152.0(11) . . . . ?
C68 C67 N10 Pd1 -31.3(13) . . . . ?
C74 C73 N11 C72 -89.0(17) . . . . ?
C74 C73 N11 C71 153.1(15) . . . . ?
C74 C73 N11 Pd2 36.6(18) . . . . ?
C74' C73' N11 C71' 135(4) . . . . ?
C74' C73' N11 C72' -127(4) . . . . ?
C74' C73' N11 Pd2 -26(5) . . . . ?
C73' C74' N12 C75' 89(4) . . . . ?
C73' C74' N12 C76' -154(3) . . . . ?
C73' C74' N12 Pd2 -40(3) . . . . ?
C73 C74 N12 C76 -72.3(18) . . . . ?
C73 C74 N12 C75 164.9(15) . . . . ?
C73 C74 N12 Pd2 46.3(14) . . . . ?
C80 C79 N13 C77 -87.0(12) . . . . ?
C80 C79 N13 C78 155.8(10) . . . . ?
C80 C79 N13 Pd3 34.1(13) . . . . ?
C79 C80 N14 C81 -86.5(11) . . . . ?
C79 C80 N14 C82 154.6(10) . . . . ?
C79 C80 N14 Pd3 33.2(11) . . . . ?
C86 C85 N15 C84 79.5(8) . . . . ?
C86 C85 N15 C83 -162.6(7) . . . . ?
C86 C85 N15 Pd4 -40.1(8) . . . . ?
C85 C86 N16 C88 -162.0(7) . . . . ?
C85 C86 N16 C87 78.7(9) . . . . ?
C85 C86 N16 Pd4 -38.2(8) . . . . ?
C94 C89 O1 C101 177.7(8) . . . . ?
C90 C89 O1 C101 -1.8(12) . . . . ?
C94 C89 O1 Cs2 -46.2(8) . . . . ?
C90 C89 O1 Cs2 134.3(7) . . . . ?
C94 C89 O1 Cs1 -30.5(9) . . . . ?
C90 C89 O1 Cs1 149.9(6) . . . . ?
C94 C89 O1 Cs3 -31.1(9) . . . . ?
C90 C89 O1 Cs3 149.4(7) . . . . ?
C102 C101 O1 C89 171.2(7) . . . . ?
C102 C101 O1 Cs2 37.5(9) . . . . ?
C102 C101 O1 Cs1 16.2(8) . . . . ?
C102 C101 O1 Cs3 18.7(9) . . . . ?
C89 C94 O2 C105 -170.7(7) . . . . ?
C93 C94 O2 C105 9.3(12) . . . . ?
Cs2 C94 O2 C105 136.7(9) . . . . ?
C89 C94 O2 Cs2 52.6(8) . . . . ?
C93 C94 O2 Cs2 -127.3(7) . . . . ?
C89 C94 O2 Cs3 41.8(11) . . . . ?
C93 C94 O2 Cs3 -138.1(9) . . . . ?
Cs2 C94 O2 Cs3 -10.8(6) . . . . ?
C89 C94 O2 Cs1 36.0(10) . . . . ?
C93 C94 O2 Cs1 -143.9(7) . . . . ?
Cs2 C94 O2 Cs1 -16.5(3) . . . . ?
C89 C94 O2 Cs1 24.3(16) . . . 2_665 ?
C93 C94 O2 Cs1 -155.6(9) . . . 2_665 ?
Cs2 C94 O2 Cs1 -28.3(9) . . . 2_665 ?
C89 C94 O2 Cs3 16.2(17) . . . 2_665 ?
C93 C94 O2 Cs3 -163.7(10) . . . 2_665 ?
Cs2 C94 O2 Cs3 -36.3(11) . . . 2_665 ?
C106 C105 O2 C94 -83.5(9) . . . . ?
Cs1 C105 O2 C94 -173.5(7) 2_665 . . . ?
C106 C105 O2 Cs2 51.4(9) . . . . ?
Cs1 C105 O2 Cs2 -38.6(4) 2_665 . . . ?
C106 C105 O2 Cs3 69.5(9) . . . . ?
Cs1 C105 O2 Cs3 -20.5(4) 2_665 . . . ?
C106 C105 O2 Cs1 72.9(8) . . . . ?
Cs1 C105 O2 Cs1 -17.0(3) 2_665 . . . ?
C106 C105 O2 Cs1 90.0(7) . . . 2_665 ?
C106 C105 O2 Cs3 93.1(8) . . . 2_665 ?
Cs1 C105 O2 Cs3 3.1(4) 2_665 . . 2_665 ?
C208 C207 O3 C106 174(2) . . . . ?
Cs2 C207 O3 C106 -129.6(13) . . . . ?
C208 C207 O3 Cs2 -57(3) . . . . ?
C208 C207 O3 Cs3 -41(3) . . . . ?
Cs2 C207 O3 Cs3 15.5(5) . . . . ?
C208 C207 O3 Cs1 -10(4) . . . 2_665 ?
Cs2 C207 O3 Cs1 46.4(14) . . . 2_665 ?
C208 C207 O3 Cs1 -43(3) . . . . ?
Cs2 C207 O3 Cs1 13.6(5) . . . . ?
C208 C207 O3 Cs3 -14(4) . . . 2_665 ?
Cs2 C207 O3 Cs3 42.6(16) . . . 2_665 ?
C108 C107 O3 C106 163.8(19) . . . . ?
Cs2 C107 O3 C106 -112.7(10) . . . . ?
Cs3 C107 O3 C106 -124.1(11) . . . . ?
Cs1 C107 O3 C106 -121.7(11) . . . . ?
C108 C107 O3 Cs2 -84(2) . . . . ?
Cs3 C107 O3 Cs2 -11.4(4) . . . . ?
Cs1 C107 O3 Cs2 -9.0(3) . . . . ?
C108 C107 O3 Cs3 -72(2) . . . . ?
Cs2 C107 O3 Cs3 11.4(4) . . . . ?
Cs1 C107 O3 Cs3 2.3(3) . . . . ?
C108 C107 O3 Cs1 -57(3) . . . 2_665 ?
Cs2 C107 O3 Cs1 26.4(8) . . . 2_665 ?
Cs3 C107 O3 Cs1 15.0(6) . . . 2_665 ?
Cs1 C107 O3 Cs1 17.3(6) . . . 2_665 ?
C108 C107 O3 Cs1 -74(2) . . . . ?
Cs2 C107 O3 Cs1 9.0(3) . . . . ?
Cs3 C107 O3 Cs1 -2.3(3) . . . . ?
C108 C107 O3 Cs3 -61(3) . . . 2_665 ?
Cs2 C107 O3 Cs3 22.9(9) . . . 2_665 ?
Cs3 C107 O3 Cs3 11.5(8) . . . 2_665 ?
Cs1 C107 O3 Cs3 13.9(6) . . . 2_665 ?
C105 C106 O3 C207 166.2(19) . . . . ?
C105 C106 O3 C107 127.8(16) . . . . ?
C105 C106 O3 Cs2 43.2(11) . . . . ?
C105 C106 O3 Cs3 22.7(11) . . . . ?
C105 C106 O3 Cs1 -10.7(10) . . . 2_665 ?
C105 C106 O3 Cs1 22.6(11) . . . . ?
C105 C106 O3 Cs3 -8.0(10) . . . 2_665 ?
C99 C100 O5 C110 -19.3(13) . . . . ?
C95 C100 O5 C110 158.5(10) . . . . ?
C99 C100 O5 C210 8.6(14) . . . . ?
C95 C100 O5 C210 -173.6(13) . . . . ?
C99 C100 O5 Cs2 132.1(4) . . . . ?
C95 C100 O5 Cs2 -50.1(7) . . . . ?
C99 C100 O5 Cs3 146.6(7) . . . . ?
C95 C100 O5 Cs3 -35.7(10) . . . . ?
C99 C100 O5 Cs1 151.4(4) . . . . ?
C95 C100 O5 Cs1 -30.9(8) . . . . ?
C109 C110 O5 C100 85.5(14) . . . . ?
Cs3 C110 O5 C100 169.1(13) . . . . ?
Cs2 C110 O5 C100 152.7(13) . . . . ?
C109 C110 O5 Cs2 -67.3(12) . . . . ?
Cs3 C110 O5 Cs2 16.4(5) . . . . ?
C109 C110 O5 Cs3 -83.6(11) . . . . ?
Cs2 C110 O5 Cs3 -16.4(5) . . . . ?
C109 C110 O5 Cs1 -86.9(10) . . . . ?
Cs3 C110 O5 Cs1 -3.3(5) . . . . ?
Cs2 C110 O5 Cs1 -19.6(3) . . . . ?
C209 C210 O5 C100 176.8(16) . . . . ?
C209 C210 O5 Cs2 52(2) . . . . ?
C209 C210 O5 Cs3 32(2) . . . . ?
C209 C210 O5 Cs1 31(2) . . . . ?
C96 C95 O6 C104 3.3(9) . . . . ?
C100 C95 O6 C104 -179.2(6) . . . . ?
C96 C95 O6 Cs2 -138.0(4) . . . . ?
C100 C95 O6 Cs2 39.5(5) . . . . ?
C96 C95 O6 Cs1 -155.1(4) . . . . ?
C100 C95 O6 Cs1 22.4(7) . . . . ?
C96 C95 O6 Cs3 -155.3(4) . . . . ?
C100 C95 O6 Cs3 22.1(7) . . . . ?
C103 C104 O6 C95 -173.8(7) . . . . ?
C103 C104 O6 Cs2 -33.4(9) . . . . ?
C103 C104 O6 Cs1 -12.3(9) . . . . ?
C103 C104 O6 Cs3 -14.0(10) . . . . ?
C104 C103 O7 C102 169.9(7) . . . . ?
Cs1 C103 O7 C102 -102.7(7) . . . . ?
C104 C103 O7 Cs2 -69.2(8) . . . . ?
Cs1 C103 O7 Cs2 18.2(3) . . . . ?
C104 C103 O7 Cs1 -87.4(7) . . . . ?
C104 C103 O7 Cs3 -84.2(8) . . . . ?
Cs1 C103 O7 Cs3 3.2(4) . . . . ?
C101 C102 O7 C103 -168.4(7) . . . . ?
Cs1 C102 O7 C103 103.8(6) . . . . ?
Cs2 C102 O7 C103 122.5(7) . . . . ?
C101 C102 O7 Cs2 69.1(8) . . . . ?
Cs1 C102 O7 Cs2 -18.8(3) . . . . ?
C101 C102 O7 Cs1 87.8(7) . . . . ?
Cs2 C102 O7 Cs1 18.8(3) . . . . ?
C101 C102 O7 Cs3 85.6(8) . . . . ?
Cs1 C102 O7 Cs3 -2.2(4) . . . . ?
Cs2 C102 O7 Cs3 16.5(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C15 H15 O19^a 0.95 2.51 3.449(15) 171.9 . yes
C15 H15 O18^a 0.95 2.60 3.440(15) 147.4 2_655 yes
C23 H23 O18^a 0.95 2.58 3.225(14) 125.2 . yes
C24 H24 O19^a 0.95 2.61 3.526(16) 161.1 . yes
C24 H24 O18^a 0.95 2.61 3.225(14) 122.4 . yes
C24 H24 O17^a 0.95 2.62 3.436(13) 144.6 2_655 yes
C27 H27 O11^a 0.95 2.53 3.38(2) 148.4 1_554 yes
C27 H27 O11'^b 0.95 2.33 3.244(15) 161.0 1_554 yes
C32 H32 O13^a 0.95 2.58 3.40(2) 145.2 2_566 yes
C32 H32 O12'^b 0.95 2.54 3.470(19) 165.4 2_566 yes
C36 H36 O9 0.95 2.46 3.394(11) 168.5 . yes
C51 H51 O9 0.95 2.49 3.438(11) 176.3 . yes
C51 H51 O10 0.95 2.57 3.243(11) 128.2 . yes
C53 H53 O14'^b 0.95 2.35 2.92(7) 118.7 2_566 yes
C54 H54 O13'^b 0.95 2.38 3.267(19) 155.0 2_566 yes
C56 H56 O20^a 0.95 2.60 3.54(3) 169.4 . yes
C56 H56 O21'^b 0.95 2.54 3.38(5) 146.8 . yes
C58 H58 N19'^b 0.95 2.63 3.29(6) 126.4 2_566 yes
C58 H58 O15'^b 0.95 2.00 2.84(8) 146.1 2_566 yes
C60 H60 O11^a 0.95 2.35 3.21(2) 150.0 2_666 yes
C60 H60 O11'^b 0.95 2.37 3.281(17) 160.6 2_666 yes
C63 H63 O20^a 0.95 2.49 3.40(3) 161.5 . yes
C63 H63 O22^a 0.95 2.62 3.24(3) 123.3 . yes
C63 H63 O20'^b 0.95 2.66 3.49(3) 146.7 . yes
C64 H64 O22^a 0.95 2.64 3.27(3) 123.5 . yes
C65 H65A O22'^b 0.98 2.62 3.54(6) 155.5 2_666 yes
C66 H66C N21'^b 0.98 2.69 3.64(8) 164.0 2_666 yes
C72^a H72C^a O13^a 0.98 2.14 3.05(3) 153.6 2_566 yes
C71'^b H71D^b N4 0.98 2.24 2.99(4) 132.3 . yes
C72'^b H72F^b O13'^b 0.98 2.46 3.44(5) 177.2 2_566 yes
C75'^b H75D^b O10 0.98 2.59 3.53(5) 162.0 2_566 yes
C83 H83A N8 0.98 2.63 3.134(12) 112.1 2_665 yes
C83 H83B O11^a 0.98 2.56 3.37(3) 139.7 1_554 yes
C83 H83B O13'^b 0.98 2.51 3.47(2) 165.6 1_554 yes
C83 H83C O8 0.98 2.55 3.503(12) 163.3 1_554 yes
C87 H87B O11^a 0.98 2.60 3.23(3) 122.1 1_554 yes
C88 H88B N3 0.98 2.70 3.207(9) 112.8 . yes
C102 H10C O4^a 0.99 2.44 3.431(17) 174.5 2_665 yes
C103 H10F O3 0.99 2.59 3.563(13) 168.4 2_665 yes
C105 H10I O6 0.99 2.56 3.539(11) 170.4 2_665 yes
C110^a H11B^a O1 0.99 2.61 3.577(17) 164.4 2_665 yes
C209^b H20F^b O1 0.99 2.45 3.24(3) 136.1 2_665 yes

_refine_diff_density_max         1.018
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.123



# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         31 Note  
RESPONSE: These reflections are cut by the beamstop.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2423201'
loop_
_audit_author_name
_audit_author_address
'Dr. Shobhana Krishnaswamy'
;IIT MADRAS
India
;
_audit_update_record             
;
2025-02-12 deposited with the CCDC.	2025-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C224 H280 Cs0.48 N43 O49 Pd8'
_chemical_formula_weight         5273.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   20.7720(18)
_cell_length_b                   21.4093(19)
_cell_length_c                   22.903(2)
_cell_angle_alpha                70.951(3)
_cell_angle_beta                 69.338(3)
_cell_angle_gamma                64.414(2)
_cell_volume                     8410.8(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9691
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      24.17

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_F_000             2711
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    0.528
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4075
_exptl_absorpt_correction_T_max  0.5939
_exptl_absorpt_process_details   
;
 SADABS-2016/2 - Bruker AXS area detector 
 scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            360919
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.1180
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.473
_diffrn_reflns_theta_max         25.102
_diffrn_reflns_theta_full        25.102
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             29813
_reflns_number_gt                18414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019), WinGX'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1600P)²+73.5142P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29813
_refine_ls_number_parameters     1743
_refine_ls_number_restraints     1969
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.0995
_refine_ls_wR_factor_ref         0.3382
_refine_ls_wR_factor_gt          0.2729
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 1.0133(3) 0.5437(3) 0.9852(3) 0.078(2) Uani 0.151(3) 1 d D . . . .
Cs2 Cs 0.9667(7) 0.5252(6) 1.0923(6) 0.110(6) Uani 0.090(4) 1 d . . . A .
Pd1 Pd 1.49867(4) 0.57884(4) 0.64452(4) 0.0572(2) Uani 1 1 d . . . . .
Pd2 Pd 0.89977(4) 0.85820(3) 0.54236(3) 0.03895(19) Uani 1 1 d . . . . .
Pd3 Pd 0.61542(4) 1.03223(4) 1.10682(4) 0.0522(2) Uani 1 1 d . . . . .
Pd4 Pd 0.78927(4) 0.24740(4) 0.78772(3) 0.0418(2) Uani 1 1 d . . . . .
C1 C 1.4114(6) 0.6195(7) 0.7673(5) 0.072(3) Uani 1 1 d . U . . .
H1 H 1.447475 0.577040 0.782654 0.087 Uiso 1 1 calc R U . . .
C2 C 1.3531(5) 0.6574(7) 0.8114(5) 0.074(3) Uani 1 1 d . U . . .
H2 H 1.351772 0.642749 0.855556 0.088 Uiso 1 1 calc R U . . .
C3 C 1.2978(5) 0.7163(7) 0.7896(5) 0.072(3) Uani 1 1 d D U . . .
C4 C 1.3029(6) 0.7355(8) 0.7238(6) 0.097(5) Uani 1 1 d . U . . .
H4 H 1.264652 0.774340 0.707348 0.117 Uiso 1 1 calc R U . . .
C5 C 1.3640(6) 0.6974(7) 0.6833(6) 0.088(4) Uani 1 1 d . U . . .
H5 H 1.367407 0.712096 0.638802 0.105 Uiso 1 1 calc R U . . .
C6 C 1.2338(2) 0.7572(4) 0.8349(2) 0.058(3) Uani 1 1 d DG U . . .
C7 C 1.2432(2) 0.7568(3) 0.8922(3) 0.054(2) Uani 1 1 d G U . . .
H7 H 1.290386 0.732907 0.900994 0.064 Uiso 1 1 calc R U . . .
C8 C 1.1835(3) 0.7915(3) 0.9367(2) 0.046(2) Uani 1 1 d G U . . .
C9 C 1.1144(2) 0.8265(3) 0.9238(2) 0.0404(19) Uani 1 1 d G U . . .
H9 H 1.073583 0.850153 0.954200 0.048 Uiso 1 1 calc R U . . .
C10 C 1.1050(2) 0.8268(3) 0.8665(2) 0.0371(18) Uani 1 1 d G U . . .
C11 C 1.1647(3) 0.7922(4) 0.8221(2) 0.055(3) Uani 1 1 d G U . . .
H11 H 1.158328 0.792399 0.782930 0.066 Uiso 1 1 calc R U . . .
C12 C 1.0275(2) 0.8622(3) 0.8542(3) 0.0357(17) Uani 1 1 d G U . . .
C13 C 0.9669(3) 0.8925(4) 0.9004(2) 0.057(3) Uani 1 1 d G U . . .
H13 H 0.973363 0.893488 0.939100 0.069 Uiso 1 1 calc R U . . .
C14 C 0.8967(2) 0.9215(4) 0.8900(3) 0.058(2) Uani 1 1 d G U . . .
C15 C 0.8872(2) 0.9201(3) 0.8334(3) 0.048(2) Uani 1 1 d G U . . .
H15 H 0.839259 0.939907 0.826341 0.057 Uiso 1 1 calc R U . . .
C16 C 0.9479(3) 0.8898(4) 0.7872(2) 0.051(2) Uani 1 1 d G U . . .
C17 C 1.0180(2) 0.8608(3) 0.7975(2) 0.044(2) Uani 1 1 d G U . . .
H17 H 1.059470 0.840035 0.765929 0.053 Uiso 1 1 calc R U . . .
C18 C 0.9792(6) 0.8764(7) 0.6181(5) 0.063(3) Uani 1 1 d . U . . .
H18 H 1.016331 0.875401 0.579162 0.076 Uiso 1 1 calc R U . . .
C19 C 0.9920(6) 0.8807(7) 0.6704(5) 0.061(3) Uani 1 1 d . U . . .
H19 H 1.038115 0.881572 0.668265 0.074 Uiso 1 1 calc R U . . .
C20 C 0.9365(6) 0.8839(6) 0.7284(5) 0.059(2) Uani 1 1 d . U . . .
C21 C 0.8721(5) 0.8785(6) 0.7292(5) 0.055(2) Uani 1 1 d . U . . .
H21 H 0.834811 0.877223 0.767800 0.066 Uiso 1 1 calc R U . . .
C22 C 0.8620(5) 0.8749(6) 0.6753(5) 0.057(3) Uani 1 1 d . U . . .
H22 H 0.816468 0.873374 0.676765 0.069 Uiso 1 1 calc R U . . .
C23 C 0.7019(6) 0.9756(7) 0.9925(7) 0.079(3) Uani 1 1 d . U . . .
H23 H 0.656246 0.973276 0.995322 0.095 Uiso 1 1 calc R U . . .
C24 C 0.7633(6) 0.9484(7) 0.9459(6) 0.074(3) Uani 1 1 d . U . . .
H24 H 0.759426 0.927450 0.917059 0.089 Uiso 1 1 calc R U . . .
C25 C 0.8304(5) 0.9515(6) 0.9408(6) 0.069(3) Uani 1 1 d . U . . .
C26 C 0.8343(5) 0.9817(7) 0.9834(6) 0.074(3) Uani 1 1 d . U . . .
H26 H 0.879638 0.983987 0.981754 0.089 Uiso 1 1 calc R U . . .
C27 C 0.7714(5) 1.0085(7) 1.0283(7) 0.075(3) Uani 1 1 d . U . . .
H27 H 0.774181 1.030485 1.056862 0.090 Uiso 1 1 calc R U . . .
C28 C 1.1583(6) 0.8303(5) 1.0937(5) 0.058(3) Uani 1 1 d . U . . .
H28 H 1.127631 0.866485 1.117294 0.069 Uiso 1 1 calc R U . . .
C29 C 1.1495(6) 0.8394(5) 1.0351(5) 0.057(3) Uani 1 1 d . U . . .
H29 H 1.113754 0.881374 1.018463 0.069 Uiso 1 1 calc R U . . .
C30 C 1.1929(6) 0.7870(5) 0.9994(5) 0.053(2) Uani 1 1 d . U . . .
C31 C 1.2465(6) 0.7281(5) 1.0262(5) 0.053(2) Uani 1 1 d . U . . .
H31 H 1.278155 0.691145 1.003681 0.063 Uiso 1 1 calc R U . . .
C32 C 1.2528(5) 0.7242(5) 1.0840(5) 0.053(2) Uani 1 1 d . U . . .
H32 H 1.290923 0.684787 1.100245 0.063 Uiso 1 1 calc R U . . .
C33 C 1.5628(9) 0.5248(11) 0.5262(7) 0.131(7) Uani 1 1 d . U . . .
H33A H 1.564880 0.569929 0.497973 0.196 Uiso 1 1 calc R U . . .
H33B H 1.512819 0.524681 0.536627 0.196 Uiso 1 1 calc R U . . .
H33C H 1.597780 0.485880 0.504574 0.196 Uiso 1 1 calc R U . . .
C34 C 1.6032(10) 0.4408(8) 0.6138(8) 0.116(6) Uani 1 1 d . U . . .
H34A H 1.657048 0.419045 0.603443 0.175 Uiso 1 1 calc R U . . .
H34B H 1.583094 0.417301 0.598111 0.175 Uiso 1 1 calc R U . . .
H34C H 1.583932 0.435757 0.660092 0.175 Uiso 1 1 calc R U . . .
C35 C 1.6465(8) 0.5295(8) 0.5780(9) 0.101(4) Uani 1 1 d . U . . .
H35A H 1.666213 0.500670 0.615793 0.121 Uiso 1 1 calc R U . . .
H35B H 1.684690 0.513725 0.539839 0.121 Uiso 1 1 calc R U . . .
C36 C 1.6327(6) 0.6033(7) 0.5733(7) 0.085(4) Uani 1 1 d . U . . .
H36A H 1.626129 0.630311 0.530280 0.102 Uiso 1 1 calc R U . . .
H36B H 1.676057 0.606909 0.578773 0.102 Uiso 1 1 calc R U . . .
C37 C 1.5903(10) 0.6302(13) 0.6777(8) 0.150(8) Uani 1 1 d D U . . .
H37A H 1.630599 0.584934 0.685062 0.225 Uiso 1 1 calc R U . . .
H37B H 1.548632 0.633014 0.715479 0.225 Uiso 1 1 calc R U . . .
H37C H 1.607126 0.669173 0.669547 0.225 Uiso 1 1 calc R U . . .
C38 C 1.5314(11) 0.7122(9) 0.6001(12) 0.150(8) Uani 1 1 d . U . . .
H38A H 1.487146 0.730792 0.632964 0.225 Uiso 1 1 calc R U . . .
H38B H 1.517613 0.721522 0.560478 0.225 Uiso 1 1 calc R U . . .
H38C H 1.565972 0.735526 0.592514 0.225 Uiso 1 1 calc R U . . .
C39 C 0.9179(7) 0.9966(6) 0.4925(8) 0.091(4) Uani 1 1 d D U . . .
H39A H 0.965329 0.971496 0.466008 0.137 Uiso 1 1 calc R U . . .
H39B H 0.924074 0.992787 0.534153 0.137 Uiso 1 1 calc R U . . .
H39C H 0.900321 1.046597 0.471468 0.137 Uiso 1 1 calc R U . . .
C40 C 0.7923(7) 1.0032(6) 0.5401(6) 0.073(3) Uani 1 1 d . U . . .
H40A H 0.776557 1.053596 0.519792 0.110 Uiso 1 1 calc R U . . .
H40B H 0.797240 0.997600 0.582681 0.110 Uiso 1 1 calc R U . . .
H40C H 0.755625 0.984113 0.543617 0.110 Uiso 1 1 calc R U . . .
C41 C 0.8628(10) 0.9711(7) 0.4369(6) 0.103(4) Uani 1 1 d D U . . .
H41A H 0.826699 1.017927 0.422954 0.124 Uiso 1 1 calc R U . . .
H41B H 0.911972 0.968761 0.408391 0.124 Uiso 1 1 calc R U . . .
C42 C 0.8440(10) 0.9170(7) 0.4307(7) 0.097(4) Uani 1 1 d D U . . .
H42A H 0.855877 0.917157 0.384795 0.116 Uiso 1 1 calc R U . . .
H42B H 0.790250 0.928364 0.447852 0.116 Uiso 1 1 calc R U . . .
C43 C 0.8340(8) 0.8069(8) 0.4782(7) 0.088(4) Uani 1 1 d . U . . .
H43A H 0.784668 0.833844 0.500836 0.131 Uiso 1 1 calc R U . . .
H43B H 0.852436 0.760078 0.505013 0.131 Uiso 1 1 calc R U . . .
H43C H 0.831547 0.801487 0.438286 0.131 Uiso 1 1 calc R U . . .
C44 C 0.9535(9) 0.8130(10) 0.4204(8) 0.110(5) Uani 1 1 d . U . . .
H44A H 0.980739 0.766038 0.442182 0.165 Uiso 1 1 calc R U . . .
H44B H 0.982657 0.843376 0.406553 0.165 Uiso 1 1 calc R U . . .
H44C H 0.943974 0.808673 0.383219 0.165 Uiso 1 1 calc R U . . .
C45 C 0.5581(8) 1.1486(7) 1.0046(6) 0.081(4) Uani 1 1 d . U . . .
H45A H 0.517341 1.131818 1.015792 0.121 Uiso 1 1 calc R U . . .
H45B H 0.600156 1.121851 0.974751 0.121 Uiso 1 1 calc R U . . .
H45C H 0.542334 1.199001 0.984660 0.121 Uiso 1 1 calc R U . . .
C46 C 0.6358(8) 1.1713(7) 1.0470(8) 0.088(4) Uani 1 1 d . U . . .
H46A H 0.613370 1.222580 1.032863 0.132 Uiso 1 1 calc R U . . .
H46B H 0.677531 1.151824 1.012777 0.132 Uiso 1 1 calc R U . . .
H46C H 0.653039 1.161185 1.084880 0.132 Uiso 1 1 calc R U . . .
C47 C 0.5159(7) 1.1764(7) 1.1088(7) 0.089(4) Uani 1 1 d D U . . .
H47A H 0.533099 1.197775 1.130009 0.107 Uiso 1 1 calc R U . . .
H47B H 0.480803 1.215452 1.085185 0.107 Uiso 1 1 calc R U . . .
C48 C 0.4780(8) 1.1326(7) 1.1567(8) 0.122(6) Uani 1 1 d D U . . .
H48A H 0.439204 1.133792 1.140363 0.146 Uiso 1 1 calc R U . . .
H48B H 0.452895 1.154518 1.194587 0.146 Uiso 1 1 calc R U . . .
C49 C 0.4741(8) 1.0164(9) 1.1896(8) 0.101(5) Uani 1 1 d . U . . .
H49A H 0.458678 1.025530 1.150895 0.151 Uiso 1 1 calc R U . . .
H49B H 0.430522 1.030038 1.224590 0.151 Uiso 1 1 calc R U . . .
H49C H 0.502806 0.965947 1.200999 0.151 Uiso 1 1 calc R U . . .
C50 C 0.5400(11) 1.0565(11) 1.2355(9) 0.123(6) Uani 1 1 d . U . . .
H50A H 0.557394 1.095135 1.227330 0.184 Uiso 1 1 calc R U . . .
H50B H 0.578919 1.011045 1.245749 0.184 Uiso 1 1 calc R U . . .
H50C H 0.496264 1.061503 1.271444 0.184 Uiso 1 1 calc R U . . .
C51 C 0.8858(6) 0.7241(6) 0.6244(7) 0.085(4) Uani 1 1 d . U . . .
H51 H 0.834960 0.752664 0.633688 0.102 Uiso 1 1 calc R U . . .
C52 C 0.9061(6) 0.6544(6) 0.6549(8) 0.099(5) Uani 1 1 d . U . . .
H52 H 0.870034 0.635052 0.683153 0.119 Uiso 1 1 calc R U . . .
C53 C 0.9805(6) 0.6124(6) 0.6438(9) 0.106(4) Uani 1 1 d D U . . .
C54 C 1.0312(7) 0.6420(7) 0.5999(10) 0.130(6) Uani 1 1 d . U . . .
H54 H 1.082178 0.614137 0.589410 0.156 Uiso 1 1 calc R U . . .
C55 C 1.0051(6) 0.7139(7) 0.5715(9) 0.113(5) Uani 1 1 d . U . . .
H55 H 1.039810 0.734979 0.543297 0.136 Uiso 1 1 calc R U . . .
C56 C 1.0072(4) 0.5364(3) 0.6779(5) 0.084(3) Uani 1 1 d DG U . . .
C57 C 0.9623(3) 0.4970(3) 0.6954(5) 0.072(3) Uani 1 1 d G U . . .
H57 H 0.914942 0.518637 0.686917 0.086 Uiso 1 1 calc R U . . .
C58 C 0.9867(3) 0.4261(3) 0.7252(4) 0.063(3) Uani 1 1 d G U . . .
C59 C 1.0560(3) 0.3945(3) 0.7376(4) 0.064(3) Uani 1 1 d G U . . .
H59 H 1.072747 0.346035 0.757996 0.077 Uiso 1 1 calc R U . . .
C60 C 1.1009(3) 0.4338(3) 0.7201(4) 0.064(3) Uani 1 1 d G U . . .
C61 C 1.0765(3) 0.5047(3) 0.6903(5) 0.089(4) Uani 1 1 d G U . . .
H61 H 1.107158 0.531618 0.678341 0.107 Uiso 1 1 calc R U . . .
C62 C 0.9280(6) 0.2740(6) 0.7498(8) 0.084(4) Uani 1 1 d . U . . .
H62 H 0.950363 0.226327 0.744652 0.101 Uiso 1 1 calc R U . . .
C63 C 0.9717(6) 0.3122(6) 0.7390(9) 0.096(4) Uani 1 1 d . U . . .
H63 H 1.023612 0.288865 0.731343 0.115 Uiso 1 1 calc R U . . .
C64 C 0.9412(6) 0.3844(6) 0.7391(7) 0.075(3) Uani 1 1 d . U . . .
C65 C 0.8636(6) 0.4144(6) 0.7574(7) 0.073(3) Uani 1 1 d . U . . .
H65 H 0.840180 0.462889 0.759908 0.088 Uiso 1 1 calc R U . . .
C66 C 0.8219(6) 0.3737(6) 0.7715(6) 0.068(3) Uani 1 1 d . U . . .
H66 H 0.769692 0.394386 0.784334 0.081 Uiso 1 1 calc R U . . .
C67 C 1.1771(3) 0.3983(3) 0.7328(4) 0.065(3) Uani 1 1 d G U . . .
C68 C 1.2023(4) 0.3263(3) 0.7590(5) 0.086(4) Uani 1 1 d G U . . .
H68 H 1.171193 0.299989 0.770563 0.104 Uiso 1 1 calc R U . . .
C69 C 1.2731(4) 0.2928(3) 0.7683(5) 0.081(3) Uani 1 1 d G U . . .
C70 C 1.3186(3) 0.3314(3) 0.7514(4) 0.067(3) Uani 1 1 d G U . . .
H70 H 1.366999 0.308468 0.757826 0.081 Uiso 1 1 calc R U . . .
C71 C 1.2934(3) 0.4034(3) 0.7252(4) 0.059(2) Uani 1 1 d G U . . .
C72 C 1.2226(3) 0.4368(3) 0.7159(4) 0.060(3) Uani 1 1 d G U . . .
H72 H 1.205412 0.486055 0.697911 0.072 Uiso 1 1 calc R U . . .
C73 C 1.3859(6) 0.5366(7) 0.6342(6) 0.076(3) Uani 1 1 d . U . . .
H73 H 1.381883 0.575257 0.598712 0.091 Uiso 1 1 calc R U . . .
C74 C 1.3406(5) 0.4982(7) 0.6513(5) 0.067(3) Uani 1 1 d . U . . .
H74 H 1.307571 0.509436 0.626289 0.080 Uiso 1 1 calc R U . . .
C75 C 1.3428(5) 0.4434(6) 0.7049(5) 0.062(3) Uani 1 1 d . U . . .
C76 C 1.3940(6) 0.4288(7) 0.7392(6) 0.071(3) Uani 1 1 d . U . . .
H76 H 1.396525 0.392919 0.776948 0.085 Uiso 1 1 calc R U . . .
C77 C 1.4391(6) 0.4657(7) 0.7185(5) 0.069(3) Uani 1 1 d . U . . .
H77 H 1.475092 0.453339 0.740902 0.083 Uiso 1 1 calc R U . . .
C78 C 1.3733(7) 0.1174(6) 0.8610(8) 0.086(4) Uani 1 1 d . U . . .
H78 H 1.408976 0.099065 0.885091 0.103 Uiso 1 1 calc R U . . .
C79 C 1.3467(7) 0.1880(6) 0.8384(8) 0.091(4) Uani 1 1 d . U . . .
H79 H 1.360111 0.218555 0.850109 0.109 Uiso 1 1 calc R U . . .
C80 C 1.2990(8) 0.2167(6) 0.7974(9) 0.095(4) Uani 1 1 d . U . . .
C81 C 1.2828(8) 0.1682(7) 0.7796(10) 0.113(4) Uani 1 1 d . U . . .
H81 H 1.256331 0.183777 0.747989 0.136 Uiso 1 1 calc R U . . .
C82 C 1.3067(8) 0.0984(7) 0.8094(10) 0.114(4) Uani 1 1 d . U . . .
H82 H 1.291549 0.066759 0.801152 0.137 Uiso 1 1 calc R U . . .
C83 C 0.7686(9) 0.3493(5) 0.6656(6) 0.114(6) Uani 1 1 d D U . . .
H83A H 0.747023 0.360972 0.629920 0.171 Uiso 1 1 calc R U . . .
H83B H 0.813359 0.360943 0.650106 0.171 Uiso 1 1 calc R U . . .
H83C H 0.733054 0.376705 0.697905 0.171 Uiso 1 1 calc R U . . .
C84 C 0.8580(7) 0.2338(7) 0.6531(6) 0.102(5) Uani 1 1 d D U . . .
H84A H 0.849135 0.233340 0.614024 0.153 Uiso 1 1 calc R U . . .
H84B H 0.878510 0.184999 0.675933 0.153 Uiso 1 1 calc R U . . .
H84C H 0.893028 0.257611 0.642201 0.153 Uiso 1 1 calc R U . . .
C85 C 0.7281(9) 0.2559(8) 0.6933(6) 0.093(4) Uani 1 1 d . U . . .
H85A H 0.735939 0.248859 0.650270 0.111 Uiso 1 1 calc R U . . .
H85B H 0.681325 0.296168 0.702152 0.111 Uiso 1 1 calc R U . . .
C86 C 0.7223(8) 0.1899(8) 0.7421(7) 0.084(3) Uani 1 1 d . U . . .
H86A H 0.676793 0.183867 0.744337 0.100 Uiso 1 1 calc R U . . .
H86B H 0.764768 0.148290 0.728428 0.100 Uiso 1 1 calc R U . . .
C87 C 0.7467(6) 0.1205(5) 0.8440(6) 0.072(3) Uani 1 1 d D U . . .
H87A H 0.742764 0.122093 0.887411 0.108 Uiso 1 1 calc R U . . .
H87B H 0.798216 0.095951 0.823669 0.108 Uiso 1 1 calc R U . . .
H87C H 0.716381 0.095088 0.845534 0.108 Uiso 1 1 calc R U . . .
C88 C 0.6464(5) 0.2320(6) 0.8429(7) 0.083(4) Uani 1 1 d D U . . .
H88A H 0.610344 0.215233 0.840860 0.124 Uiso 1 1 calc R U . . .
H88B H 0.633200 0.282720 0.824000 0.124 Uiso 1 1 calc R U . . .
H88C H 0.646519 0.224032 0.887498 0.124 Uiso 1 1 calc R U . . .
O1 O 1.0946(12) 0.6445(8) 0.8610(10) 0.099(5) Uani 0.464(5) 1 d D U P A 1
O2 O 1.1418(13) 0.4967(8) 0.8810(13) 0.191(9) Uani 0.464(5) 1 d D U P A 1
O3 O 1.1298(12) 0.3644(10) 0.9514(15) 0.193(8) Uani 0.464(5) 1 d D U P A 1
O4 O 1.0271(11) 0.2947(11) 1.0027(10) 0.093(4) Uani 0.464(5) 1 d D U P A 1
O5 O 0.9875(10) 0.6671(12) 0.8101(9) 0.093(4) Uani 0.464(5) 1 d D U P A 1
O6 O 0.8648(14) 0.6330(14) 0.8886(13) 0.205(9) Uani 0.464(5) 1 d D U P A 1
O7 O 0.8581(15) 0.5003(9) 0.9043(15) 0.188(8) Uani 0.464(5) 1 d D U P A 1
O8 O 0.9359(11) 0.3549(9) 0.9378(11) 0.098(4) Uani 0.464(5) 1 d D U P A 1
C101 C 1.1688(11) 0.6019(13) 0.8481(14) 0.131(8) Uani 0.464(5) 1 d D U P A 1
H10A H 1.187911 0.590983 0.885545 0.157 Uiso 0.464(5) 1 calc R U P A 1
H10B H 1.196562 0.628145 0.811622 0.157 Uiso 0.464(5) 1 calc R U P A 1
C102 C 1.1812(15) 0.5356(12) 0.8329(12) 0.149(9) Uani 0.464(5) 1 d D U P A 1
H10C H 1.166801 0.546341 0.792889 0.179 Uiso 0.464(5) 1 calc R U P A 1
H10D H 1.234457 0.506577 0.825732 0.179 Uiso 0.464(5) 1 calc R U P A 1
C103 C 1.170(2) 0.4582(16) 0.9334(13) 0.221(11) Uani 0.464(5) 1 d D U P A 1
H10E H 1.132088 0.470883 0.972840 0.265 Uiso 0.464(5) 1 calc R U P A 1
H10F H 1.213083 0.468526 0.930527 0.265 Uiso 0.464(5) 1 calc R U P A 1
C104 C 1.1914(14) 0.3833(13) 0.935(2) 0.196(10) Uani 0.464(5) 1 d D U P A 1
H10G H 1.222006 0.373166 0.892418 0.236 Uiso 0.464(5) 1 calc R U P A 1
H10H H 1.221442 0.354530 0.966216 0.236 Uiso 0.464(5) 1 calc R U P A 1
C105 C 1.1456(13) 0.2912(10) 0.971(2) 0.176(9) Uani 0.464(5) 1 d D U P A 1
H10I H 1.193336 0.268146 0.982925 0.211 Uiso 0.464(5) 1 calc R U P A 1
H10J H 1.150270 0.272084 0.935256 0.211 Uiso 0.464(5) 1 calc R U P A 1
C106 C 1.0877(16) 0.2739(18) 1.0262(14) 0.147(8) Uani 0.464(5) 1 d D U P A 1
H10K H 1.104115 0.222451 1.044574 0.177 Uiso 0.464(5) 1 calc R U P A 1
H10L H 1.075629 0.299692 1.059715 0.177 Uiso 0.464(5) 1 calc R U P A 1
C113 C 0.9349(15) 0.672(2) 0.7837(10) 0.104(7) Uani 0.464(5) 1 d D U P A 1
H11A H 0.960396 0.644069 0.749930 0.125 Uiso 0.464(5) 1 calc R U P A 1
H11B H 0.914085 0.722181 0.762401 0.125 Uiso 0.464(5) 1 calc R U P A 1
C114 C 0.8742(18) 0.650(3) 0.8238(13) 0.154(8) Uani 0.464(5) 1 d D U P A 1
H11C H 0.828447 0.689165 0.814649 0.185 Uiso 0.464(5) 1 calc R U P A 1
H11D H 0.878571 0.609043 0.810275 0.185 Uiso 0.464(5) 1 calc R U P A 1
C115 C 0.8041(15) 0.6136(15) 0.9248(16) 0.228(15) Uani 0.464(5) 1 d D U P A 1
H11E H 0.758323 0.655925 0.926752 0.274 Uiso 0.464(5) 1 calc R U P A 1
H11F H 0.809227 0.590059 0.968885 0.274 Uiso 0.464(5) 1 calc R U P A 1
C116 C 0.8010(16) 0.5648(12) 0.8942(19) 0.223(12) Uani 0.464(5) 1 d D U P A 1
H11G H 0.752998 0.558102 0.912689 0.268 Uiso 0.464(5) 1 calc R U P A 1
H11H H 0.806243 0.584533 0.847937 0.268 Uiso 0.464(5) 1 calc R U P A 1
C117 C 0.847(2) 0.4581(12) 0.9642(13) 0.165(9) Uani 0.464(5) 1 d D U P A 1
H11I H 0.795372 0.478945 0.988816 0.199 Uiso 0.464(5) 1 calc R U P A 1
H11J H 0.880438 0.454988 0.987439 0.199 Uiso 0.464(5) 1 calc R U P A 1
C118 C 0.8600(11) 0.3872(12) 0.9580(18) 0.123(7) Uani 0.464(5) 1 d D U P A 1
H11K H 0.840520 0.359754 0.999453 0.148 Uiso 0.464(5) 1 calc R U P A 1
H11L H 0.835554 0.390444 0.926401 0.148 Uiso 0.464(5) 1 calc R U P A 1
C89 C 1.1045(10) 0.6650(11) 0.7970(6) 0.081(5) Uani 0.464(5) 1 d G U P A 1
C90 C 1.0491(8) 0.6749(11) 0.7707(7) 0.077(5) Uani 0.464(5) 1 d G U P A 1
C91 C 1.0611(9) 0.6878(10) 0.7049(8) 0.069(5) Uani 0.464(5) 1 d G U P A 1
H91 H 1.023243 0.694562 0.686845 0.082 Uiso 0.464(5) 1 calc R U P A 1
C92 C 1.1286(10) 0.6909(11) 0.6654(6) 0.079(6) Uani 0.464(5) 1 d G U P A 1
H92 H 1.136835 0.699709 0.620429 0.095 Uiso 0.464(5) 1 calc R U P A 1
C93 C 1.1840(8) 0.6810(11) 0.6918(8) 0.080(6) Uani 0.464(5) 1 d G U P A 1
H93 H 1.230157 0.683109 0.664793 0.096 Uiso 0.464(5) 1 calc R U P A 1
C94 C 1.1720(9) 0.6681(10) 0.7576(8) 0.071(5) Uani 0.464(5) 1 d G U P A 1
H94 H 1.209887 0.661361 0.775574 0.085 Uiso 0.464(5) 1 calc R U P A 1
C95 C 0.9819(10) 0.2895(8) 0.9266(10) 0.083(5) Uani 0.464(5) 1 d G U P A 1
C96 C 1.0345(12) 0.2532(10) 0.9620(9) 0.082(5) Uani 0.464(5) 1 d G U P A 1
C97 C 1.0858(10) 0.1868(10) 0.9526(9) 0.076(5) Uani 0.464(5) 1 d G U P A 1
H97 H 1.121692 0.162047 0.976765 0.092 Uiso 0.464(5) 1 calc R U P A 1
C98 C 1.0845(10) 0.1567(8) 0.9079(9) 0.076(6) Uani 0.464(5) 1 d G U P A 1
H98 H 1.119547 0.111294 0.901469 0.091 Uiso 0.464(5) 1 calc R U P A 1
C99 C 1.0319(11) 0.1929(10) 0.8725(9) 0.083(6) Uani 0.464(5) 1 d G U P A 1
H99 H 1.031034 0.172324 0.841969 0.099 Uiso 0.464(5) 1 calc R U P A 1
C100 C 0.9806(10) 0.2593(10) 0.8819(9) 0.081(6) Uani 0.464(5) 1 d G U P A 1
H100 H 0.944664 0.284107 0.857764 0.097 Uiso 0.464(5) 1 calc R U P A 1
O1' O 1.1715(12) 0.5691(9) 0.8555(7) 0.111(5) Uani 0.536(5) 1 d D U P A 2
O2' O 1.2385(16) 0.4413(9) 0.9335(10) 0.228(11) Uani 0.536(5) 1 d D U P A 2
O3' O 1.2207(12) 0.3110(11) 0.9734(14) 0.196(9) Uani 0.536(5) 1 d D U P A 2
O4' O 1.1107(11) 0.2802(11) 0.9579(10) 0.107(4) Uani 0.536(5) 1 d D U P A 2
O5' O 1.0320(8) 0.6594(10) 0.8611(7) 0.109(5) Uani 0.536(5) 1 d D U P A 2
O6' O 0.9138(11) 0.6148(10) 0.8889(10) 0.166(8) Uani 0.536(5) 1 d D U P A 2
O7' O 0.9140(17) 0.4744(8) 0.9395(13) 0.208(9) Uani 0.536(5) 1 d D U P A 2
O8' O 0.9706(9) 0.3265(7) 0.9881(9) 0.091(4) Uani 0.536(5) 1 d D U P A 2
C107 C 1.2462(12) 0.5310(15) 0.8459(11) 0.133(8) Uani 0.536(5) 1 d D U P A 2
H10M H 1.273866 0.563144 0.821608 0.159 Uiso 0.536(5) 1 calc R U P A 2
H10N H 1.260256 0.495301 0.820608 0.159 Uiso 0.536(5) 1 calc R U P A 2
C108 C 1.2652(17) 0.4956(15) 0.9071(14) 0.200(13) Uani 0.536(5) 1 d D U P A 2
H10O H 1.319308 0.476806 0.900751 0.240 Uiso 0.536(5) 1 calc R U P A 2
H10P H 1.242948 0.529538 0.935746 0.240 Uiso 0.536(5) 1 calc R U P A 2
C109 C 1.214(2) 0.4214(18) 0.8964(14) 0.210(10) Uani 0.536(5) 1 d D U P A 2
H10Q H 1.247058 0.425533 0.852847 0.252 Uiso 0.536(5) 1 calc R U P A 2
H10R H 1.164553 0.456200 0.893504 0.252 Uiso 0.536(5) 1 calc R U P A 2
C110 C 1.210(2) 0.3523(17) 0.9154(12) 0.201(10) Uani 0.536(5) 1 d D U P A 2
H11M H 1.161320 0.357886 0.913471 0.242 Uiso 0.536(5) 1 calc R U P A 2
H11N H 1.247247 0.325265 0.882650 0.242 Uiso 0.536(5) 1 calc R U P A 2
C111 C 1.1596(17) 0.3029(19) 1.0207(12) 0.167(9) Uani 0.536(5) 1 d D U P A 2
H11O H 1.116989 0.347980 1.019159 0.201 Uiso 0.536(5) 1 calc R U P A 2
H11P H 1.169784 0.288124 1.063205 0.201 Uiso 0.536(5) 1 calc R U P A 2
C112 C 1.1440(18) 0.2477(15) 1.0085(14) 0.163(9) Uani 0.536(5) 1 d D U P A 2
H11Q H 1.190153 0.207718 0.997343 0.195 Uiso 0.536(5) 1 calc R U P A 2
H11R H 1.110606 0.229615 1.046758 0.195 Uiso 0.536(5) 1 calc R U P A 2
C119 C 0.9625(11) 0.7102(8) 0.8570(13) 0.121(8) Uani 0.536(5) 1 d D U P A 2
H11S H 0.968491 0.747366 0.818375 0.145 Uiso 0.536(5) 1 calc R U P A 2
H11T H 0.941303 0.732687 0.894389 0.145 Uiso 0.536(5) 1 calc R U P A 2
C120 C 0.9106(14) 0.6833(10) 0.8543(14) 0.142(7) Uani 0.536(5) 1 d D U P A 2
H12A H 0.860299 0.716550 0.869353 0.170 Uiso 0.536(5) 1 calc R U P A 2
H12B H 0.917155 0.684694 0.809027 0.170 Uiso 0.536(5) 1 calc R U P A 2
C121 C 0.898(2) 0.5770(12) 0.8598(15) 0.186(9) Uani 0.536(5) 1 d D U P A 2
H12C H 0.911782 0.593554 0.812977 0.223 Uiso 0.536(5) 1 calc R U P A 2
H12D H 0.844968 0.585856 0.873508 0.223 Uiso 0.536(5) 1 calc R U P A 2
C122 C 0.939(2) 0.5012(13) 0.8762(14) 0.209(11) Uani 0.536(5) 1 d D U P A 2
H12E H 0.933597 0.476441 0.849553 0.251 Uiso 0.536(5) 1 calc R U P A 2
H12F H 0.992273 0.492727 0.866981 0.251 Uiso 0.536(5) 1 calc R U P A 2
C123 C 0.8740(13) 0.4315(13) 0.9549(16) 0.159(8) Uani 0.536(5) 1 d D U P A 2
H12G H 0.878372 0.418839 0.915393 0.191 Uiso 0.536(5) 1 calc R U P A 2
H12H H 0.821387 0.458947 0.971312 0.191 Uiso 0.536(5) 1 calc R U P A 2
C124 C 0.8959(10) 0.3658(12) 1.0023(14) 0.137(7) Uani 0.536(5) 1 d D U P A 2
H12I H 0.881613 0.377935 1.044391 0.164 Uiso 0.536(5) 1 calc R U P A 2
H12J H 0.868467 0.336279 1.005651 0.164 Uiso 0.536(5) 1 calc R U P A 2
C89' C 1.1581(9) 0.6162(8) 0.7987(5) 0.088(5) Uani 0.536(5) 1 d DG U P A 2
C90' C 1.0848(8) 0.6606(10) 0.8037(5) 0.082(5) Uani 0.536(5) 1 d DG U P A 2
C91' C 1.0623(6) 0.7067(8) 0.7497(7) 0.077(5) Uani 0.536(5) 1 d G U P A 2
H91' H 1.012199 0.737018 0.753155 0.092 Uiso 0.536(5) 1 calc R U P A 2
C92' C 1.1131(9) 0.7085(8) 0.6908(5) 0.075(5) Uani 0.536(5) 1 d G U P A 2
H92' H 1.097697 0.740010 0.653956 0.090 Uiso 0.536(5) 1 calc R U P A 2
C93' C 1.1864(8) 0.6641(9) 0.6858(5) 0.080(5) Uani 0.536(5) 1 d G U P A 2
H93' H 1.221086 0.665335 0.645547 0.096 Uiso 0.536(5) 1 calc R U P A 2
C94' C 1.2089(7) 0.6180(8) 0.7398(7) 0.070(5) Uani 0.536(5) 1 d G U P A 2
H94' H 1.258977 0.587668 0.736336 0.085 Uiso 0.536(5) 1 calc R U P A 2
C95' C 1.0889(9) 0.2455(9) 0.9383(8) 0.074(4) Uani 0.536(5) 1 d G U P A 2
C96' C 1.0126(9) 0.2678(9) 0.9530(8) 0.083(5) Uani 0.536(5) 1 d G U P A 2
C97' C 0.9793(6) 0.2402(9) 0.9296(9) 0.088(5) Uani 0.536(5) 1 d G U P A 2
H97' H 0.927098 0.255471 0.939634 0.106 Uiso 0.536(5) 1 calc R U P A 2
C98' C 1.0224(9) 0.1904(9) 0.8915(8) 0.074(5) Uani 0.536(5) 1 d G U P A 2
H98' H 0.999672 0.171528 0.875567 0.088 Uiso 0.536(5) 1 calc R U P A 2
C99' C 1.0988(8) 0.1681(8) 0.8769(7) 0.079(5) Uani 0.536(5) 1 d G U P A 2
H99' H 1.128248 0.133981 0.850867 0.095 Uiso 0.536(5) 1 calc R U P A 2
C10Z C 1.1321(6) 0.1956(8) 0.9003(8) 0.072(5) Uani 0.536(5) 1 d G U P A 2
H10Z H 1.184252 0.180379 0.890232 0.086 Uiso 0.536(5) 1 calc R U P A 2
N1 N 1.4181(5) 0.6412(6) 0.7034(5) 0.078(3) Uani 1 1 d . U . . .
N2 N 0.9137(5) 0.8735(5) 0.6200(4) 0.057(2) Uani 1 1 d . U . . .
N3 N 0.7058(4) 1.0053(5) 1.0342(5) 0.075(3) Uani 1 1 d . U . . .
N4 N 1.2084(5) 0.7727(4) 1.1201(4) 0.0507(19) Uani 1 1 d . U . . .
N5 N 1.4353(4) 0.5201(5) 0.6667(5) 0.068(3) Uani 1 1 d . U . . .
N6 N 0.9332(5) 0.7544(4) 0.5824(6) 0.074(3) Uani 1 1 d . U . . .
N7 N 0.8543(4) 0.3036(5) 0.7674(5) 0.069(3) Uani 1 1 d . U . . .
N8 N 1.3513(6) 0.0717(5) 0.8507(6) 0.083(3) Uani 1 1 d . U . . .
N9 N 1.5814(5) 0.5161(5) 0.5833(5) 0.068(2) Uani 1 1 d . U . . .
N10 N 1.5666(5) 0.6352(6) 0.6217(6) 0.092(3) Uani 1 1 d D U . . .
N11 N 0.8637(5) 0.9649(4) 0.5012(4) 0.055(2) Uani 1 1 d D U . . .
N12 N 0.8833(5) 0.8443(5) 0.4643(4) 0.063(2) Uani 1 1 d . U . . .
N13 N 0.5799(5) 1.1381(4) 1.0627(4) 0.057(2) Uani 1 1 d . U . . .
N14 N 0.5209(5) 1.0591(5) 1.1777(5) 0.061(2) Uani 1 1 d . U . . .
N15 N 0.7876(5) 0.2720(5) 0.6944(4) 0.068(2) Uani 1 1 d D U . . .
N16 N 0.7208(4) 0.1928(4) 0.8070(4) 0.0518(19) Uani 1 1 d D U . . .
N17 N 1.2268(6) 0.6050(6) 0.5318(5) 0.090(4) Uani 1 1 d D U . . .
O9 O 1.2799(5) 0.6177(7) 0.5319(5) 0.123(4) Uani 1 1 d D U . . .
O10 O 1.2148(6) 0.5494(5) 0.5655(5) 0.109(4) Uani 1 1 d D U . . .
O11 O 1.1858(6) 0.6490(6) 0.4968(5) 0.120(4) Uani 1 1 d D U . . .
N18 N 0.8424(11) 0.8325(12) 0.2960(12) 0.172(9) Uani 0.769(13) 1 d D U P B 1
O12 O 0.9006(10) 0.8407(12) 0.2877(12) 0.187(9) Uani 0.769(13) 1 d D U P B 1
O13 O 0.8434(10) 0.7686(11) 0.3132(12) 0.178(9) Uani 0.769(13) 1 d D U P B 1
O14 O 0.7844(11) 0.8845(11) 0.2971(14) 0.210(11) Uani 0.769(13) 1 d D U P B 1
N18' N 0.838(3) 0.735(3) 0.325(3) 0.166(15) Uani 0.231(13) 1 d D U P B 2
O12' O 0.874(3) 0.733(4) 0.269(3) 0.209(19) Uani 0.231(13) 1 d D U P B 2
O13' O 0.870(3) 0.707(3) 0.369(3) 0.193(19) Uani 0.231(13) 1 d D U P B 2
O14' O 0.774(3) 0.779(4) 0.336(4) 0.192(15) Uani 0.231(13) 1 d D U P B 2
N19 N 1.2024(8) 0.8376(8) 0.6078(6) 0.108(4) Uani 1 1 d D U . . .
O15 O 1.1617(8) 0.8363(9) 0.5804(7) 0.158(5) Uani 1 1 d D U . . .
O16 O 1.2680(8) 0.8158(9) 0.5866(7) 0.168(6) Uani 1 1 d D U . . .
O17 O 1.1691(7) 0.8648(7) 0.6582(5) 0.143(5) Uani 1 1 d D U . . .
N20 N 1.1341(7) 0.8272(16) 0.4906(8) 0.273(12) Uani 1 1 d D U . . .
O18 O 1.2001(8) 0.8122(13) 0.4575(9) 0.288(11) Uani 1 1 d D U . . .
O19 O 1.0757(5) 0.8438(6) 0.4747(4) 0.085(3) Uani 1 1 d D U . . .
O20 O 1.1315(11) 0.8003(14) 0.5494(7) 0.272(9) Uani 1 1 d D U . . .
N21 N 0.5939(7) 0.4350(8) 0.8012(6) 0.107(4) Uani 1 1 d D U . . .
O21 O 0.5848(8) 0.4604(11) 0.7496(7) 0.205(8) Uani 1 1 d D U . . .
O22 O 0.5339(10) 0.4620(14) 0.8425(9) 0.285(13) Uani 1 1 d D U . . .
O23 O 0.6461(5) 0.3968(6) 0.8184(6) 0.120(4) Uani 1 1 d D U . . .
N22 N 1.0319(10) 0.0072(10) 0.9462(8) 0.070(5) Uani 0.5 1 d D U P C -1
O24 O 1.0990(8) -0.0092(8) 0.9170(10) 0.091(6) Uani 0.5 1 d D U P C -1
O26 O 0.9863(8) 0.0297(10) 0.9126(9) 0.090(5) Uani 0.5 1 d D U P C -1
O25 O 1.0114(14) -0.007(3) 1.0044(8) 0.151(12) Uani 0.5 1 d D U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 Cs1 2.015(11) 2_767 ?
Cs1 Cs2 2.265(13) . ?
Cs1 Cs2 2.480(14) 2_767 ?
Cs1 O7' 2.51(3) 2_767 ?
Cs1 O3 2.93(3) 2_767 ?
Cs1 O2 2.93(2) . ?
Cs1 C103 2.98(4) . ?
Cs1 O6' 3.123(19) . ?
Cs1 O5' 3.133(16) . ?
Cs1 O8' 3.205(16) 2_767 ?
Cs1 O4 3.27(2) 2_767 ?
Cs1 C124 3.36(3) 2_767 ?
Cs1 H10E 2.95(4) 2_767 ?
Cs1 H11J 2.51(4) 2_767 ?
Cs1 H11O 2.71(3) 2_767 ?
Cs1 H12F 3.19(4) 2_767 ?
Cs2 C122 2.11(5) 2_767 ?
Cs2 O7' 2.33(3) 2_767 ?
Cs2 O2 2.33(3) 2_767 ?
Cs2 O3 2.53(3) 2_767 ?
Cs2 C103 2.95(4) 2_767 ?
Cs2 O6' 2.97(2) 2_767 ?
Cs2 C121 3.02(3) 2_767 ?
Cs2 C104 3.18(3) 2_767 ?
Cs2 C109 3.36(4) 2_767 ?
Cs2 O7 3.46(4) 2_767 ?
Cs2 H10E 2.89(4) 2_767 ?
Cs2 H11J 3.19(4) 2_767 ?
Cs2 H10R 2.49(4) 2_767 ?
Cs2 H11M 2.76(4) 2_767 ?
Cs2 H11O 3.38(4) 2_767 ?
Cs2 H12E 2.81(5) 2_767 ?
Cs2 H12F 1.34(5) 2_767 ?
Pd1 N1 2.015(9) . ?
Pd1 N5 2.028(9) . ?
Pd1 N9 2.063(9) . ?
Pd1 N10 2.064(10) . ?
Pd2 N6 2.012(8) . ?
Pd2 N2 2.045(8) . ?
Pd2 N12 2.065(8) . ?
Pd2 N11 2.070(8) . ?
Pd3 N8 2.026(10) 2_767 ?
Pd3 N3 2.027(9) . ?
Pd3 N14 2.051(9) . ?
Pd3 N13 2.070(9) . ?
Pd4 N7 2.021(8) . ?
Pd4 N4 2.025(8) 2_767 ?
Pd4 N15 2.037(9) . ?
Pd4 N16 2.059(8) . ?
C1 N1 1.357(15) . ?
C1 C2 1.403(15) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(16) . ?
C3 C6 1.491(10) . ?
C4 C5 1.380(15) . ?
C4 H4 0.9500 . ?
C5 N1 1.325(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 C9 1.3900 . ?
C8 C30 1.484(10) . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 C12 1.541(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 C25 1.502(11) . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 C20 1.498(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.354(14) . ?
C18 N2 1.373(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.417(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(13) . ?
C21 C22 1.352(14) . ?
C21 H21 0.9500 . ?
C22 N2 1.340(13) . ?
C22 H22 0.9500 . ?
C23 N3 1.348(14) . ?
C23 C24 1.382(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(15) . ?
C26 C27 1.373(15) . ?
C26 H26 0.9500 . ?
C27 N3 1.351(12) . ?
C27 H27 0.9500 . ?
C28 N4 1.348(12) . ?
C28 C29 1.359(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.404(13) . ?
C31 C32 1.349(14) . ?
C31 H31 0.9500 . ?
C32 N4 1.345(13) . ?
C32 H32 0.9500 . ?
C33 N9 1.426(18) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N9 1.466(18) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.453(18) . ?
C35 N9 1.456(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N10 1.479(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N10 1.487(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N10 1.48(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 N11 1.477(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 N11 1.469(15) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.432(14) . ?
C41 N11 1.440(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N12 1.499(16) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 N12 1.451(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N12 1.465(17) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 N13 1.472(15) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N13 1.494(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.435(14) . ?
C47 N13 1.478(14) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 N14 1.449(16) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 N14 1.506(15) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 N14 1.488(19) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N6 1.339(14) . ?
C51 C52 1.370(15) . ?
C51 H51 0.9500 . ?
C52 C53 1.391(17) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(17) . ?
C53 C56 1.505(11) . ?
C54 C55 1.401(17) . ?
C54 H54 0.9500 . ?
C55 N6 1.343(14) . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 C61 1.3900 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 C64 1.458(11) . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C60 C67 1.519(6) . ?
C61 H61 0.9500 . ?
C62 N7 1.343(13) . ?
C62 C63 1.379(16) . ?
C62 H62 0.9500 . ?
C63 C64 1.394(16) . ?
C63 H63 0.9500 . ?
C64 C65 1.411(14) . ?
C65 C66 1.373(15) . ?
C65 H65 0.9500 . ?
C66 N7 1.374(14) . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 C72 1.3900 . ?
C68 C69 1.3900 . ?
C68 H68 0.9500 . ?
C69 C70 1.3900 . ?
C69 C80 1.476(13) . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 C75 1.473(12) . ?
C72 H72 0.9500 . ?
C73 N5 1.336(14) . ?
C73 C74 1.382(16) . ?
C73 H73 0.9500 . ?
C74 C75 1.392(15) . ?
C74 H74 0.9500 . ?
C75 C76 1.410(14) . ?
C76 C77 1.346(16) . ?
C76 H76 0.9500 . ?
C77 N5 1.363(14) . ?
C77 H77 0.9500 . ?
C78 C79 1.353(16) . ?
C78 N8 1.356(14) . ?
C78 H78 0.9500 . ?
C79 C80 1.411(16) . ?
C79 H79 0.9500 . ?
C80 C81 1.425(17) . ?
C81 C82 1.37(2) . ?
C81 H81 0.9500 . ?
C82 N8 1.373(17) . ?
C82 H82 0.9500 . ?
C83 N15 1.495(9) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 N15 1.482(8) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 N15 1.432(17) . ?
C85 C86 1.51(2) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 N16 1.496(14) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 N16 1.466(8) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 N16 1.484(8) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
O1 C89 1.35(2) . ?
O1 C101 1.390(10) . ?
O2 C103 1.376(10) . ?
O2 C102 1.389(10) . ?
O3 C104 1.396(10) . ?
O3 C105 1.403(10) . ?
O4 C106 1.382(10) . ?
O4 C96 1.41(2) . ?
O5 C90 1.32(2) . ?
O5 C113 1.376(10) . ?
O6 C114 1.370(10) . ?
O6 C115 1.393(10) . ?
O7 C117 1.380(10) . ?
O7 C116 1.392(10) . ?
O8 C95 1.36(2) . ?
O8 C118 1.389(10) . ?
C101 C102 1.464(10) . ?
C101 C89 1.87(4) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.458(10) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.478(10) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C113 C114 1.434(9) . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C114 H11C 0.9900 . ?
C114 H11D 0.9900 . ?
C115 C116 1.467(10) . ?
C115 H11E 0.9900 . ?
C115 H11F 0.9900 . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C117 C118 1.467(10) . ?
C117 H11I 0.9900 . ?
C117 H11J 0.9900 . ?
C118 H11K 0.9900 . ?
C118 H11L 0.9900 . ?
C89 C90 1.3900 . ?
C89 C94 1.3900 . ?
C90 C91 1.3900 . ?
C91 C92 1.3900 . ?
C91 H91 0.9500 . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C95 C96 1.3900 . ?
C95 C100 1.3900 . ?
C96 C97 1.3900 . ?
C97 C98 1.3900 . ?
C97 H97 0.9500 . ?
C98 C99 1.3900 . ?
C98 H98 0.9500 . ?
C99 C100 1.3900 . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
O1' C107 1.381(10) . ?
O1' C89' 1.395(9) . ?
O2' C109 1.369(10) . ?
O2' C108 1.373(10) . ?
O3' C110 1.365(10) . ?
O3' C111 1.382(10) . ?
O4' C95' 1.27(2) . ?
O4' C112 1.389(10) . ?
O5' C90' 1.385(9) . ?
O5' C119 1.396(10) . ?
O6' C121 1.388(10) . ?
O6' C120 1.405(9) . ?
O7' C122 1.375(10) . ?
O7' C123 1.379(10) . ?
O8' C124 1.383(10) . ?
O8' C96' 1.49(2) . ?
C107 C108 1.460(10) . ?
C107 H10M 0.9900 . ?
C107 H10N 0.9900 . ?
C108 H10O 0.9900 . ?
C108 H10P 0.9900 . ?
C109 C110 1.430(10) . ?
C109 H10Q 0.9900 . ?
C109 H10R 0.9900 . ?
C110 H11M 0.9900 . ?
C110 H11N 0.9900 . ?
C111 C112 1.478(10) . ?
C111 H11O 0.9900 . ?
C111 H11P 0.9900 . ?
C112 H11Q 0.9900 . ?
C112 H11R 0.9900 . ?
C119 C120 1.450(9) . ?
C119 H11S 0.9900 . ?
C119 H11T 0.9900 . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.460(10) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 C124 1.470(10) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
C89' C90' 1.3900 . ?
C89' C94' 1.3900 . ?
C90' C91' 1.3900 . ?
C91' C92' 1.3900 . ?
C91' H91' 0.9500 . ?
C92' C93' 1.3900 . ?
C92' H92' 0.9500 . ?
C93' C94' 1.3900 . ?
C93' H93' 0.9500 . ?
C94' H94' 0.9500 . ?
C95' C96' 1.3900 . ?
C95' C10Z 1.3900 . ?
C96' C97' 1.3900 . ?
C97' C98' 1.3900 . ?
C97' H97' 0.9500 . ?
C98' C99' 1.3900 . ?
C98' H98' 0.9500 . ?
C99' C10Z 1.3900 . ?
C99' H99' 0.9500 . ?
C10Z H10Z 0.9500 . ?
N17 O11 1.245(11) . ?
N17 O9 1.245(12) . ?
N17 O10 1.263(12) . ?
N18 O12 1.235(16) . ?
N18 O14 1.237(15) . ?
N18 O13 1.287(16) . ?
N18' O13' 1.240(18) . ?
N18' O12' 1.249(19) . ?
N18' O14' 1.255(18) . ?
N19 O16 1.200(13) . ?
N19 O15 1.231(12) . ?
N19 O17 1.296(13) . ?
O15 O20 1.61(3) . ?
N20 O19 1.260(9) . ?
N20 O18 1.266(9) . ?
N20 O20 1.270(9) . ?
N21 O23 1.152(11) . ?
N21 O21 1.172(12) . ?
N21 O22 1.299(14) . ?
N22 O25 1.222(16) . ?
N22 O24 1.260(15) . ?
N22 O26 1.265(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cs1 Cs1 Cs2 70.5(4) 2_767 . ?
Cs1 Cs1 Cs2 59.5(4) 2_767 2_767 ?
Cs2 Cs1 Cs2 130.0(4) . 2_767 ?
Cs1 Cs1 O7' 103.4(6) 2_767 2_767 ?
Cs2 Cs1 O7' 58.0(8) . 2_767 ?
Cs2 Cs1 O7' 132.3(7) 2_767 2_767 ?
Cs1 Cs1 O3 95.5(5) 2_767 2_767 ?
Cs2 Cs1 O3 56.4(7) . 2_767 ?
Cs2 Cs1 O3 125.7(7) 2_767 2_767 ?
Cs1 Cs1 O2 97.7(5) 2_767 . ?
Cs2 Cs1 O2 145.1(7) . . ?
Cs2 Cs1 O2 50.2(6) 2_767 . ?
O3 Cs1 O2 158.0(6) 2_767 . ?
Cs1 Cs1 C103 90.4(6) 2_767 . ?
Cs2 Cs1 C103 118.4(6) . . ?
Cs2 Cs1 C103 64.6(6) 2_767 . ?
O3 Cs1 C103 169.8(6) 2_767 . ?
O2 Cs1 C103 26.9(3) . . ?
Cs1 Cs1 O6' 92.6(4) 2_767 . ?
Cs2 Cs1 O6' 122.7(6) . . ?
Cs2 Cs1 O6' 62.8(6) 2_767 . ?
O7' Cs1 O6' 162.3(4) 2_767 . ?
Cs1 Cs1 O5' 138.8(5) 2_767 . ?
Cs2 Cs1 O5' 144.4(5) . . ?
Cs2 Cs1 O5' 82.5(5) 2_767 . ?
O7' Cs1 O5' 114.4(6) 2_767 . ?
O6' Cs1 O5' 53.3(3) . . ?
Cs1 Cs1 O8' 151.9(5) 2_767 2_767 ?
Cs2 Cs1 O8' 81.4(5) . 2_767 ?
Cs2 Cs1 O8' 148.6(5) 2_767 2_767 ?
O3 Cs1 O8' 69.3(5) 2_767 2_767 ?
O2 Cs1 O8' 104.6(6) . 2_767 ?
C103 Cs1 O8' 101.8(6) . 2_767 ?
Cs1 Cs1 O4 148.5(5) 2_767 2_767 ?
Cs2 Cs1 O4 84.3(5) . 2_767 ?
Cs2 Cs1 O4 141.6(5) 2_767 2_767 ?
O3 Cs1 O4 53.9(3) 2_767 2_767 ?
O2 Cs1 O4 113.7(4) . 2_767 ?
C103 Cs1 O4 118.8(5) . 2_767 ?
Cs1 Cs1 C124 148.9(6) 2_767 2_767 ?
Cs2 Cs1 C124 89.7(6) . 2_767 ?
Cs2 Cs1 C124 134.4(6) 2_767 2_767 ?
O3 Cs1 C124 92.8(6) 2_767 2_767 ?
O2 Cs1 C124 84.8(7) . 2_767 ?
C103 Cs1 C124 77.9(6) . 2_767 ?
O4 Cs1 C124 43.9(4) 2_767 2_767 ?
Cs1 Cs1 H10E 49.7(7) 2_767 2_767 ?
Cs2 Cs1 H10E 65.9(6) . 2_767 ?
Cs2 Cs1 H10E 81.3(7) 2_767 2_767 ?
O3 Cs1 H10E 50.5(7) 2_767 2_767 ?
O2 Cs1 H10E 131.4(7) . 2_767 ?
C103 Cs1 H10E 137.9(6) . 2_767 ?
O4 Cs1 H10E 103.2(7) 2_767 2_767 ?
Cs1 Cs1 H11J 120.9(7) 2_767 2_767 ?
Cs2 Cs1 H11J 83.5(8) . 2_767 ?
Cs2 Cs1 H11J 121.4(6) 2_767 2_767 ?
O3 Cs1 H11J 112.9(8) 2_767 2_767 ?
O2 Cs1 H11J 74.7(8) . 2_767 ?
C103 Cs1 H11J 56.9(7) . 2_767 ?
O4 Cs1 H11J 72.6(6) 2_767 2_767 ?
H10E Cs1 H11J 149.4 2_767 2_767 ?
Cs1 Cs1 H11O 104.2(7) 2_767 2_767 ?
Cs2 Cs1 H11O 85.2(7) . 2_767 ?
Cs2 Cs1 H11O 106.0(6) 2_767 2_767 ?
O3 Cs1 H11O 29.0(7) 2_767 2_767 ?
O2 Cs1 H11O 129.6(7) . 2_767 ?
C103 Cs1 H11O 155.6(8) . 2_767 ?
O4 Cs1 H11O 53.7(6) 2_767 2_767 ?
H10E Cs1 H11O 54.7 2_767 2_767 ?
H11J Cs1 H11O 125.9 2_767 2_767 ?
Cs1 Cs1 H12F 79.5(6) 2_767 2_767 ?
Cs2 Cs1 H12F 20.7(8) . 2_767 ?
Cs2 Cs1 H12F 134.9(6) 2_767 2_767 ?
O3 Cs1 H12F 72.4(8) 2_767 2_767 ?
O2 Cs1 H12F 127.4(9) . 2_767 ?
C103 Cs1 H12F 100.6(8) . 2_767 ?
O4 Cs1 H12F 83.4(6) 2_767 2_767 ?
H10E Cs1 H12F 86.1 2_767 2_767 ?
H11J Cs1 H12F 63.4 2_767 2_767 ?
C122 Cs2 Cs1 101.0(8) 2_767 . ?
Cs1 Cs2 O7' 66.3(7) . 2_767 ?
Cs1 Cs2 O2 110.3(10) . 2_767 ?
Cs1 Cs2 Cs1 50.0(4) . 2_767 ?
O2 Cs2 Cs1 75.0(8) 2_767 2_767 ?
Cs1 Cs2 O3 75.2(8) . 2_767 ?
O2 Cs2 O3 71.3(7) 2_767 2_767 ?
Cs1 Cs2 O3 95.7(10) 2_767 2_767 ?
Cs1 Cs2 C103 86.6(8) . 2_767 ?
O2 Cs2 C103 27.1(6) 2_767 2_767 ?
Cs1 Cs2 C103 66.0(8) 2_767 2_767 ?
O3 Cs2 C103 50.3(6) 2_767 2_767 ?
Cs1 Cs2 O6' 91.8(6) . 2_767 ?
O2 Cs2 O6' 106.6(6) 2_767 2_767 ?
Cs1 Cs2 O6' 69.3(5) 2_767 2_767 ?
O3 Cs2 O6' 164.6(11) 2_767 2_767 ?
C103 Cs2 O6' 121.9(8) 2_767 2_767 ?
Cs1 Cs2 C121 102.1(8) . 2_767 ?
O2 Cs2 C121 123.8(8) 2_767 2_767 ?
Cs1 Cs2 C121 94.5(6) 2_767 2_767 ?
O3 Cs2 C121 163.7(8) 2_767 2_767 ?
C103 Cs2 C121 146.0(7) 2_767 2_767 ?
Cs1 Cs2 C104 87.1(9) . 2_767 ?
O2 Cs2 C104 46.1(5) 2_767 2_767 ?
Cs1 Cs2 C104 86.9(9) 2_767 2_767 ?
O3 Cs2 C104 25.2(3) 2_767 2_767 ?
C103 Cs2 C104 27.2(3) 2_767 2_767 ?
Cs1 Cs2 C109 101.5(7) . 2_767 ?
O2 Cs2 C109 28.0(7) 2_767 2_767 ?
Cs1 Cs2 C109 86.6(8) 2_767 2_767 ?
O3 Cs2 C109 43.9(6) 2_767 2_767 ?
C103 Cs2 C109 20.7(9) 2_767 2_767 ?
C104 Cs2 C109 19.3(6) 2_767 2_767 ?
Cs1 Cs2 O7 84.0(6) . 2_767 ?
O2 Cs2 O7 158.3(8) 2_767 2_767 ?
Cs1 Cs2 O7 105.0(6) 2_767 2_767 ?
O3 Cs2 O7 129.6(6) 2_767 2_767 ?
C103 Cs2 O7 169.9(9) 2_767 2_767 ?
C104 Cs2 O7 154.6(6) 2_767 2_767 ?
Cs1 Cs2 H10E 68.5(8) . 2_767 ?
O2 Cs2 H10E 42.2(9) 2_767 2_767 ?
Cs1 Cs2 H10E 48.8(9) 2_767 2_767 ?
O3 Cs2 H10E 54.6(9) 2_767 2_767 ?
C103 Cs2 H10E 19.5(3) 2_767 2_767 ?
C104 Cs2 H10E 38.6(6) 2_767 2_767 ?
O7 Cs2 H10E 150.4(10) 2_767 2_767 ?
Cs1 Cs2 H11J 51.6(6) . 2_767 ?
O2 Cs2 H11J 161.2(11) 2_767 2_767 ?
Cs1 Cs2 H11J 87.3(6) 2_767 2_767 ?
O3 Cs2 H11J 104.7(7) 2_767 2_767 ?
C103 Cs2 H11J 137.6(9) 2_767 2_767 ?
C104 Cs2 H11J 127.8(8) 2_767 2_767 ?
O7 Cs2 H11J 33.8(5) 2_767 2_767 ?
H10E Cs2 H11J 120.1 2_767 2_767 ?
Cs1 Cs2 H10R 104.2(9) . 2_767 ?
O2 Cs2 H10R 18.6(8) 2_767 2_767 ?
Cs1 Cs2 H10R 81.9(10) 2_767 2_767 ?
O3 Cs2 H10R 52.8(8) 2_767 2_767 ?
C103 Cs2 H10R 18.3(10) 2_767 2_767 ?
C104 Cs2 H10R 27.8(7) 2_767 2_767 ?
O7 Cs2 H10R 171.7(10) 2_767 2_767 ?
H10E Cs2 H10R 37.8 2_767 2_767 ?
H11J Cs2 H10R 153.4 2_767 2_767 ?
Cs1 Cs2 H11M 94.0(7) . 2_767 ?
O2 Cs2 H11M 63.3(8) 2_767 2_767 ?
Cs1 Cs2 H11M 108.4(8) 2_767 2_767 ?
O3 Cs2 H11M 18.8(9) 2_767 2_767 ?
C103 Cs2 H11M 50.1(9) 2_767 2_767 ?
C104 Cs2 H11M 23.4(9) 2_767 2_767 ?
O7 Cs2 H11M 134.0(7) 2_767 2_767 ?
H10E Cs2 H11M 61.5 2_767 2_767 ?
H11J Cs2 H11M 118.1 2_767 2_767 ?
Cs1 Cs2 H11O 52.9(6) . 2_767 ?
O2 Cs2 H11O 79.9(9) 2_767 2_767 ?
Cs1 Cs2 H11O 77.9(6) 2_767 2_767 ?
O3 Cs2 H11O 22.5(9) 2_767 2_767 ?
C103 Cs2 H11O 53.7(7) 2_767 2_767 ?
C104 Cs2 H11O 38.2(8) 2_767 2_767 ?
O7 Cs2 H11O 121.6(7) 2_767 2_767 ?
H10E Cs2 H11O 48.4 2_767 2_767 ?
H11J Cs2 H11O 90.1 2_767 2_767 ?
Cs1 Cs2 H12E 109.0(7) . 2_767 ?
O2 Cs2 H12E 140.3(10) 2_767 2_767 ?
Cs1 Cs2 H12E 130.1(7) 2_767 2_767 ?
O3 Cs2 H12E 124.8(9) 2_767 2_767 ?
C103 Cs2 H12E 162.5(9) 2_767 2_767 ?
C104 Cs2 H12E 141.9(10) 2_767 2_767 ?
O7 Cs2 H12E 27.5(7) 2_767 2_767 ?
H10E Cs2 H12E 177.5 2_767 2_767 ?
H11J Cs2 H12E 57.5 2_767 2_767 ?
Cs1 Cs2 H12F 122.4(13) . 2_767 ?
O2 Cs2 H12F 124.0(15) 2_767 2_767 ?
Cs1 Cs2 H12F 126.4(12) 2_767 2_767 ?
O3 Cs2 H12F 136.8(14) 2_767 2_767 ?
C103 Cs2 H12F 150.5(14) 2_767 2_767 ?
C104 Cs2 H12F 144.5(15) 2_767 2_767 ?
O7 Cs2 H12F 38.5(13) 2_767 2_767 ?
H10E Cs2 H12F 163.6 2_767 2_767 ?
H11J Cs2 H12F 71.9 2_767 2_767 ?
N1 Pd1 N5 88.6(5) . . ?
N1 Pd1 N9 179.2(4) . . ?
N5 Pd1 N9 92.0(4) . . ?
N1 Pd1 N10 93.2(4) . . ?
N5 Pd1 N10 177.9(4) . . ?
N9 Pd1 N10 86.3(4) . . ?
N6 Pd2 N2 86.3(4) . . ?
N6 Pd2 N12 94.4(4) . . ?
N2 Pd2 N12 178.7(4) . . ?
N6 Pd2 N11 179.0(3) . . ?
N2 Pd2 N11 94.2(3) . . ?
N12 Pd2 N11 85.1(3) . . ?
N8 Pd3 N3 86.5(5) 2_767 . ?
N8 Pd3 N14 93.8(4) 2_767 . ?
N3 Pd3 N14 177.0(4) . . ?
N8 Pd3 N13 178.8(3) 2_767 . ?
N3 Pd3 N13 93.7(4) . . ?
N14 Pd3 N13 86.0(4) . . ?
N7 Pd4 N4 86.7(4) . 2_767 ?
N7 Pd4 N15 90.8(4) . . ?
N4 Pd4 N15 177.3(4) 2_767 . ?
N7 Pd4 N16 178.2(3) . . ?
N4 Pd4 N16 94.3(3) 2_767 . ?
N15 Pd4 N16 88.1(3) . . ?
N1 C1 C2 122.5(10) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.9(10) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 117.9(9) . . ?
C2 C3 C6 120.8(9) . . ?
C4 C3 C6 121.3(9) . . ?
C5 C4 C3 119.5(10) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 123.3(11) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 C11 120.0 . . ?
C7 C6 C3 118.9(6) . . ?
C11 C6 C3 121.0(6) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 C30 120.2(5) . . ?
C7 C8 C30 119.6(5) . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 C12 119.7(3) . . ?
C11 C10 C12 120.2(3) . . ?
C10 C11 C6 120.0 . . ?
C10 C11 H11 120.0 . . ?
C6 C11 H11 120.0 . . ?
C13 C12 C17 120.0 . . ?
C13 C12 C10 120.3(3) . . ?
C17 C12 C10 119.6(3) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C25 119.4(5) . . ?
C13 C14 C25 120.5(5) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 C20 120.3(5) . . ?
C15 C16 C20 119.5(5) . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C19 C18 N2 121.4(10) . . ?
C19 C18 H18 119.3 . . ?
N2 C18 H18 119.3 . . ?
C18 C19 C20 119.9(9) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 117.0(9) . . ?
C21 C20 C16 121.2(9) . . ?
C19 C20 C16 121.7(8) . . ?
C22 C21 C20 120.4(9) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
N2 C22 C21 122.6(9) . . ?
N2 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
N3 C23 C24 121.1(10) . . ?
N3 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 120.3(10) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 118.6(10) . . ?
C26 C25 C14 121.6(9) . . ?
C24 C25 C14 119.8(9) . . ?
C27 C26 C25 118.5(9) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
N3 C27 C26 123.6(10) . . ?
N3 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
N4 C28 C29 123.6(9) . . ?
N4 C28 H28 118.2 . . ?
C29 C28 H28 118.2 . . ?
C28 C29 C30 119.8(9) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 116.5(9) . . ?
C29 C30 C8 122.8(8) . . ?
C31 C30 C8 120.7(8) . . ?
C32 C31 C30 119.8(9) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
N4 C32 C31 123.9(9) . . ?
N4 C32 H32 118.0 . . ?
C31 C32 H32 118.0 . . ?
N9 C33 H33A 109.5 . . ?
N9 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N9 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N9 C34 H34A 109.5 . . ?
N9 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N9 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N9 113.7(12) . . ?
C36 C35 H35A 108.8 . . ?
N9 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
N9 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 N10 112.5(11) . . ?
C35 C36 H36A 109.1 . . ?
N10 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
N10 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
N10 C37 H37A 109.5 . . ?
N10 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N10 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N10 C38 H38A 109.5 . . ?
N10 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N10 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N11 C39 H39A 109.5 . . ?
N11 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N11 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N11 C40 H40A 109.5 . . ?
N11 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N11 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N11 113.0(11) . . ?
C42 C41 H41A 109.0 . . ?
N11 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
N11 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 N12 113.7(11) . . ?
C41 C42 H42A 108.8 . . ?
N12 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
N12 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
N12 C43 H43A 109.5 . . ?
N12 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N12 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N12 C44 H44A 109.5 . . ?
N12 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N12 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N13 C45 H45A 109.5 . . ?
N13 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N13 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N13 C46 H46A 109.5 . . ?
N13 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N13 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 N13 113.8(11) . . ?
C48 C47 H47A 108.8 . . ?
N13 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
N13 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 N14 118.0(11) . . ?
C47 C48 H48A 107.8 . . ?
N14 C48 H48A 107.8 . . ?
C47 C48 H48B 107.8 . . ?
N14 C48 H48B 107.8 . . ?
H48A C48 H48B 107.1 . . ?
N14 C49 H49A 109.5 . . ?
N14 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N14 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N14 C50 H50A 109.5 . . ?
N14 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N14 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N6 C51 C52 124.0(10) . . ?
N6 C51 H51 118.0 . . ?
C52 C51 H51 118.0 . . ?
C51 C52 C53 118.8(10) . . ?
C51 C52 H52 120.6 . . ?
C53 C52 H52 120.6 . . ?
C54 C53 C52 118.7(10) . . ?
C54 C53 C56 119.6(10) . . ?
C52 C53 C56 121.7(10) . . ?
C53 C54 C55 118.2(12) . . ?
C53 C54 H54 120.9 . . ?
C55 C54 H54 120.9 . . ?
N6 C55 C54 122.9(11) . . ?
N6 C55 H55 118.5 . . ?
C54 C55 H55 118.5 . . ?
C57 C56 C61 120.0 . . ?
C57 C56 C53 119.1(6) . . ?
C61 C56 C53 120.9(6) . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 C64 120.6(6) . . ?
C57 C58 C64 119.3(6) . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 C67 119.5(4) . . ?
C61 C60 C67 120.5(4) . . ?
C60 C61 C56 120.0 . . ?
C60 C61 H61 120.0 . . ?
C56 C61 H61 120.0 . . ?
N7 C62 C63 120.6(11) . . ?
N7 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C62 C63 C64 121.4(10) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 H63 119.3 . . ?
C63 C64 C65 116.5(10) . . ?
C63 C64 C58 122.1(9) . . ?
C65 C64 C58 121.3(10) . . ?
C66 C65 C64 120.3(11) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C65 C66 N7 121.1(9) . . ?
C65 C66 H66 119.5 . . ?
N7 C66 H66 119.5 . . ?
C68 C67 C72 120.0 . . ?
C68 C67 C60 119.6(4) . . ?
C72 C67 C60 120.3(4) . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 C80 120.3(6) . . ?
C68 C69 C80 119.7(6) . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 C75 119.9(6) . . ?
C72 C71 C75 120.1(6) . . ?
C71 C72 C67 120.0 . . ?
C71 C72 H72 120.0 . . ?
C67 C72 H72 120.0 . . ?
N5 C73 C74 121.2(11) . . ?
N5 C73 H73 119.4 . . ?
C74 C73 H73 119.4 . . ?
C73 C74 C75 120.7(10) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
C74 C75 C76 116.8(10) . . ?
C74 C75 C71 121.7(9) . . ?
C76 C75 C71 121.6(9) . . ?
C77 C76 C75 119.9(11) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C76 C77 N5 122.6(10) . . ?
C76 C77 H77 118.7 . . ?
N5 C77 H77 118.7 . . ?
C79 C78 N8 122.7(11) . . ?
C79 C78 H78 118.7 . . ?
N8 C78 H78 118.7 . . ?
C78 C79 C80 120.4(11) . . ?
C78 C79 H79 119.8 . . ?
C80 C79 H79 119.8 . . ?
C79 C80 C81 117.4(11) . . ?
C79 C80 C69 121.7(10) . . ?
C81 C80 C69 120.6(11) . . ?
C82 C81 C80 117.9(13) . . ?
C82 C81 H81 121.0 . . ?
C80 C81 H81 121.0 . . ?
C81 C82 N8 123.5(12) . . ?
C81 C82 H82 118.2 . . ?
N8 C82 H82 118.2 . . ?
N15 C83 H83A 109.5 . . ?
N15 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
N15 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N15 C84 H84A 109.5 . . ?
N15 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
N15 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N15 C85 C86 111.1(11) . . ?
N15 C85 H85A 109.4 . . ?
C86 C85 H85A 109.4 . . ?
N15 C85 H85B 109.4 . . ?
C86 C85 H85B 109.4 . . ?
H85A C85 H85B 108.0 . . ?
N16 C86 C85 112.3(10) . . ?
N16 C86 H86A 109.1 . . ?
C85 C86 H86A 109.1 . . ?
N16 C86 H86B 109.1 . . ?
C85 C86 H86B 109.1 . . ?
H86A C86 H86B 107.9 . . ?
N16 C87 H87A 109.5 . . ?
N16 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
N16 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N16 C88 H88A 109.5 . . ?
N16 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
N16 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C89 O1 C101 86(2) . . ?
C89 O1 Cs1 139.4(15) . . ?
C101 O1 Cs1 104.4(11) . . ?
C103 O2 C102 117.1(12) . . ?
C103 O2 Cs2 102.3(17) . 2_767 ?
C102 O2 Cs2 140.6(17) . 2_767 ?
C103 O2 Cs1 79(2) . . ?
C102 O2 Cs1 129.1(11) . . ?
Cs2 O2 Cs1 54.8(6) 2_767 . ?
C103 O2 Cs1 72.6(18) . 2_767 ?
C102 O2 Cs1 159.7(12) . 2_767 ?
Cs2 O2 Cs1 34.3(5) 2_767 2_767 ?
Cs1 O2 Cs1 32.0(3) . 2_767 ?
C104 O3 C105 113.5(10) . . ?
C104 O3 Cs2 104.5(10) . 2_767 ?
C105 O3 Cs2 139.6(16) . 2_767 ?
C104 O3 Cs1 119.0(19) . 2_767 ?
C105 O3 Cs1 117.1(13) . 2_767 ?
Cs2 O3 Cs1 48.4(5) 2_767 2_767 ?
C104 O3 Cs1 88.2(14) . . ?
C105 O3 Cs1 147.7(18) . . ?
Cs2 O3 Cs1 41.7(5) 2_767 . ?
Cs1 O3 Cs1 32.7(3) 2_767 . ?
C106 O4 C96 115(2) . . ?
C106 O4 Cs1 88.4(18) . 2_767 ?
C96 O4 Cs1 144.1(15) . 2_767 ?
C106 O4 Cs2 96.6(12) . 2_767 ?
C96 O4 Cs2 110.5(13) . 2_767 ?
Cs1 O4 Cs2 36.5(3) 2_767 2_767 ?
C90 O5 C113 117.6(17) . . ?
C114 O6 C115 116.5(12) . . ?
C114 O6 Cs2 102(2) . 2_767 ?
C115 O6 Cs2 107.7(14) . 2_767 ?
C117 O7 C116 115.6(11) . . ?
C117 O7 Cs2 92(2) . 2_767 ?
C116 O7 Cs2 126.9(13) . 2_767 ?
C95 O8 C118 134.6(19) . . ?
C95 O8 Cs2 113.1(14) . 2_767 ?
C118 O8 Cs2 112.3(11) . 2_767 ?
O1 C101 C102 112.4(14) . . ?
O1 C101 C89 46.2(13) . . ?
C102 C101 C89 99(2) . . ?
O1 C101 H10A 109.1 . . ?
C102 C101 H10A 109.1 . . ?
C89 C101 H10A 149.0 . . ?
O1 C101 H10B 109.1 . . ?
C102 C101 H10B 109.1 . . ?
C89 C101 H10B 72.7 . . ?
H10A C101 H10B 107.9 . . ?
O2 C102 C101 112.6(12) . . ?
O2 C102 Cs2 24.9(12) . 2_767 ?
C101 C102 Cs2 113.9(10) . 2_767 ?
O2 C102 H10C 109.1 . . ?
C101 C102 H10C 109.1 . . ?
Cs2 C102 H10C 86.0 2_767 . ?
O2 C102 H10D 109.1 . . ?
C101 C102 H10D 109.1 . . ?
Cs2 C102 H10D 127.1 2_767 . ?
H10C C102 H10D 107.8 . . ?
O2 C103 C104 107.9(14) . . ?
O2 C103 Cs2 50.6(12) . 2_767 ?
C104 C103 Cs2 85.2(13) . 2_767 ?
O2 C103 Cs1 75(2) . . ?
C104 C103 Cs1 120.3(17) . . ?
Cs2 C103 Cs1 49.5(7) 2_767 . ?
O2 C103 Cs1 86.0(18) . 2_767 ?
C104 C103 Cs1 86.5(14) . 2_767 ?
Cs2 C103 Cs1 38.8(6) 2_767 2_767 ?
Cs1 C103 Cs1 33.9(5) . 2_767 ?
O2 C103 H10E 110.1 . . ?
C104 C103 H10E 110.1 . . ?
Cs2 C103 H10E 77.2 2_767 . ?
Cs1 C103 H10E 35.7 . . ?
Cs1 C103 H10E 42.2 2_767 . ?
O2 C103 H10F 110.1 . . ?
C104 C103 H10F 110.1 . . ?
Cs2 C103 H10F 159.5 2_767 . ?
Cs1 C103 H10F 125.1 . . ?
Cs1 C103 H10F 150.6 2_767 . ?
H10E C103 H10F 108.4 . . ?
O3 C104 C103 111.3(15) . . ?
O3 C104 Cs2 50.3(8) . 2_767 ?
C103 C104 Cs2 67.6(13) . 2_767 ?
O3 C104 Cs1 42.3(14) . 2_767 ?
C103 C104 Cs1 71.1(14) . 2_767 ?
Cs2 C104 Cs1 36.5(4) 2_767 2_767 ?
O3 C104 H10G 109.4 . . ?
C103 C104 H10G 109.4 . . ?
Cs2 C104 H10G 102.0 2_767 . ?
Cs1 C104 H10G 136.9 2_767 . ?
O3 C104 H10H 109.4 . . ?
C103 C104 H10H 109.4 . . ?
Cs2 C104 H10H 148.7 2_767 . ?
Cs1 C104 H10H 112.2 2_767 . ?
H10G C104 H10H 108.0 . . ?
O3 C105 C106 111.9(15) . . ?
O3 C105 Cs2 26.2(11) . 2_767 ?
C106 C105 Cs2 98.2(14) . 2_767 ?
O3 C105 Cs1 43.6(10) . 2_767 ?
C106 C105 Cs1 68.4(14) . 2_767 ?
Cs2 C105 Cs1 35.2(3) 2_767 2_767 ?
O3 C105 H10I 109.2 . . ?
C106 C105 H10I 109.2 . . ?
Cs2 C105 H10I 135.4 2_767 . ?
Cs1 C105 H10I 128.7 2_767 . ?
O3 C105 H10J 109.2 . . ?
C106 C105 H10J 109.2 . . ?
Cs2 C105 H10J 94.7 2_767 . ?
Cs1 C105 H10J 121.4 2_767 . ?
H10I C105 H10J 107.9 . . ?
O4 C106 C105 105.8(14) . . ?
O4 C106 Cs1 68.5(16) . 2_767 ?
C105 C106 Cs1 88.6(14) . 2_767 ?
O4 C106 H10K 110.6 . . ?
C105 C106 H10K 110.6 . . ?
Cs1 C106 H10K 159.7 2_767 . ?
O4 C106 H10L 110.6 . . ?
C105 C106 H10L 110.6 . . ?
Cs1 C106 H10L 56.0 2_767 . ?
H10K C106 H10L 108.7 . . ?
O5 C113 C114 119.5(13) . . ?
O5 C113 H11A 107.4 . . ?
C114 C113 H11A 107.4 . . ?
O5 C113 H11B 107.4 . . ?
C114 C113 H11B 107.4 . . ?
H11A C113 H11B 107.0 . . ?
O6 C114 C113 119.4(13) . . ?
O6 C114 H11C 107.5 . . ?
C113 C114 H11C 107.5 . . ?
O6 C114 H11D 107.5 . . ?
C113 C114 H11D 107.5 . . ?
H11C C114 H11D 107.0 . . ?
O6 C115 C116 107.6(13) . . ?
O6 C115 H11E 110.2 . . ?
C116 C115 H11E 110.2 . . ?
O6 C115 H11F 110.2 . . ?
C116 C115 H11F 110.2 . . ?
H11E C115 H11F 108.5 . . ?
O7 C116 C115 108.4(14) . . ?
O7 C116 H11G 110.0 . . ?
C115 C116 H11G 110.0 . . ?
O7 C116 H11H 110.0 . . ?
C115 C116 H11H 110.0 . . ?
H11G C116 H11H 108.4 . . ?
O7 C117 C118 109.2(15) . . ?
O7 C117 Cs1 99(2) . 2_767 ?
C118 C117 Cs1 110.9(16) . 2_767 ?
O7 C117 Cs2 67(2) . 2_767 ?
C118 C117 Cs2 105.5(15) . 2_767 ?
Cs1 C117 Cs2 36.2(5) 2_767 2_767 ?
O7 C117 H11I 109.8 . . ?
C118 C117 H11I 109.8 . . ?
Cs1 C117 H11I 117.3 2_767 . ?
Cs2 C117 H11I 143.0 2_767 . ?
O7 C117 H11J 109.8 . . ?
C118 C117 H11J 109.8 . . ?
Cs1 C117 H11J 11.7 2_767 . ?
Cs2 C117 H11J 47.8 2_767 . ?
H11I C117 H11J 108.3 . . ?
O8 C118 C117 106.3(13) . . ?
O8 C118 H11K 110.5 . . ?
C117 C118 H11K 110.5 . . ?
O8 C118 H11L 110.5 . . ?
C117 C118 H11L 110.5 . . ?
H11K C118 H11L 108.7 . . ?
O1 C89 C90 118.8(16) . . ?
O1 C89 C94 120.8(16) . . ?
C90 C89 C94 120.0 . . ?
O1 C89 C101 47.9(10) . . ?
C90 C89 C101 145.8(13) . . ?
C94 C89 C101 78.4(11) . . ?
O5 C90 C89 117.9(15) . . ?
O5 C90 C91 122.0(15) . . ?
C89 C90 C91 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C94 C89 120.0 . . ?
C93 C94 H94 120.0 . . ?
C89 C94 H94 120.0 . . ?
O8 C95 C96 115.5(16) . . ?
O8 C95 C100 124.5(16) . . ?
C96 C95 C100 120.0 . . ?
C95 C96 C97 120.0 . . ?
C95 C96 O4 110.3(16) . . ?
C97 C96 O4 129.7(16) . . ?
C96 C97 C98 120.0 . . ?
C96 C97 H97 120.0 . . ?
C98 C97 H97 120.0 . . ?
C99 C98 C97 120.0 . . ?
C99 C98 H98 120.0 . . ?
C97 C98 H98 120.0 . . ?
C100 C99 C98 120.0 . . ?
C100 C99 H99 120.0 . . ?
C98 C99 H99 120.0 . . ?
C99 C100 C95 120.0 . . ?
C99 C100 H100 120.0 . . ?
C95 C100 H100 120.0 . . ?
C107 O1' C89' 108.5(17) . . ?
C107 O1' Cs1 131.9(10) . . ?
C89' O1' Cs1 118.4(13) . . ?
C109 O2' C108 119.0(11) . . ?
C110 O3' C111 118.1(12) . . ?
C95' O4' C112 120(2) . . ?
C90' O5' C119 113.4(18) . . ?
C90' O5' Cs1 134.4(12) . . ?
C119 O5' Cs1 108.5(10) . . ?
Cs1 O5' Cs2 41.2(3) . 2_767 ?
C121 O6' C120 114.9(11) . . ?
C121 O6' Cs1 123.5(12) . . ?
C120 O6' Cs1 116.3(8) . . ?
Cs2 O6' Cs1 47.9(4) 2_767 . ?
Cs2 O6' Cs1 36.7(3) 2_767 2_767 ?
Cs1 O6' Cs1 32.0(2) . 2_767 ?
C122 O7' C123 118.2(12) . . ?
Cs2 O7' Cs1 55.7(8) 2_767 2_767 ?
C122 O7' Cs1 91.2(17) . . ?
C123 O7' Cs1 149.9(15) . . ?
Cs2 O7' Cs1 43.8(6) 2_767 . ?
Cs1 O7' Cs1 33.3(4) 2_767 . ?
C124 O8' C96' 130(2) . . ?
Cs1 O8' Cs2 38.0(3) 2_767 2_767 ?
O1' C107 C108 110.1(14) . . ?
O1' C107 H10M 109.6 . . ?
C108 C107 H10M 109.6 . . ?
O1' C107 H10N 109.6 . . ?
C108 C107 H10N 109.6 . . ?
H10M C107 H10N 108.2 . . ?
O2' C108 C107 108.1(13) . . ?
O2' C108 H10O 110.1 . . ?
C107 C108 H10O 110.1 . . ?
O2' C108 H10P 110.1 . . ?
C107 C108 H10P 110.1 . . ?
H10O C108 H10P 108.4 . . ?
O2' C109 C110 118.5(13) . . ?
O2' C109 H10Q 107.7 . . ?
C110 C109 H10Q 107.7 . . ?
Cs2 C109 H10Q 116.8 2_767 . ?
O2' C109 H10R 107.7 . . ?
C110 C109 H10R 107.7 . . ?
Cs2 C109 H10R 24.2 2_767 . ?
H10Q C109 H10R 107.1 . . ?
O3' C110 C109 120.6(13) . . ?
O3' C110 H11M 107.2 . . ?
C109 C110 H11M 107.2 . . ?
Cs2 C110 H11M 36.0 2_767 . ?
O3' C110 H11N 107.2 . . ?
C109 C110 H11N 107.2 . . ?
Cs2 C110 H11N 127.2 2_767 . ?
H11M C110 H11N 106.8 . . ?
O3' C111 C112 106.7(14) . . ?
O3' C111 H11O 110.4 . . ?
C112 C111 H11O 110.4 . . ?
Cs1 C111 H11O 8.0 2_767 . ?
O3' C111 H11P 110.4 . . ?
C112 C111 H11P 110.4 . . ?
Cs1 C111 H11P 111.2 2_767 . ?
H11O C111 H11P 108.6 . . ?
O4' C112 C111 106.0(13) . . ?
O4' C112 H11Q 110.5 . . ?
C111 C112 H11Q 110.5 . . ?
O4' C112 H11R 110.5 . . ?
C111 C112 H11R 110.5 . . ?
H11Q C112 H11R 108.7 . . ?
O5' C119 C120 114.9(13) . . ?
O5' C119 Cs1 51.2(8) . . ?
C120 C119 Cs1 84.7(8) . . ?
O5' C119 H11S 108.5 . . ?
C120 C119 H11S 108.5 . . ?
Cs1 C119 H11S 159.7 . . ?
O5' C119 H11T 108.5 . . ?
C120 C119 H11T 108.5 . . ?
Cs1 C119 H11T 81.5 . . ?
H11S C119 H11T 107.5 . . ?
O6' C120 C119 118.3(11) . . ?
O6' C120 H12A 107.7 . . ?
C119 C120 H12A 107.7 . . ?
O6' C120 H12B 107.7 . . ?
C119 C120 H12B 107.7 . . ?
H12A C120 H12B 107.1 . . ?
O6' C121 C122 111.3(15) . . ?
O6' C121 H12C 109.4 . . ?
C122 C121 H12C 109.4 . . ?
Cs2 C121 H12C 111.0 2_767 . ?
O6' C121 H12D 109.4 . . ?
C122 C121 H12D 109.4 . . ?
Cs2 C121 H12D 136.7 2_767 . ?
H12C C121 H12D 108.0 . . ?
O7' C122 C121 110.9(14) . . ?
Cs2 C122 Cs1 41.2(7) 2_767 2_767 ?
O7' C122 Cs1 67.8(15) . . ?
C121 C122 Cs1 87.5(13) . . ?
Cs2 C122 Cs1 36.1(7) 2_767 . ?
Cs1 C122 Cs1 31.5(4) 2_767 . ?
O7' C122 H12E 109.5 . . ?
C121 C122 H12E 109.5 . . ?
Cs2 C122 H12E 126.8 2_767 . ?
Cs1 C122 H12E 136.4 2_767 . ?
Cs1 C122 H12E 162.1 . . ?
O7' C122 H12F 109.5 . . ?
C121 C122 H12F 109.5 . . ?
Cs2 C122 H12F 29.6 2_767 . ?
Cs1 C122 H12F 70.8 2_767 . ?
Cs1 C122 H12F 59.0 . . ?
H12E C122 H12F 108.1 . . ?
O7' C123 C124 115.4(15) . . ?
Cs1 C123 Cs2 38.2(4) 2_767 2_767 ?
O7' C123 H12G 108.4 . . ?
C124 C123 H12G 108.4 . . ?
Cs1 C123 H12G 135.8 2_767 . ?
Cs2 C123 H12G 99.7 2_767 . ?
O7' C123 H12H 108.4 . . ?
C124 C123 H12H 108.4 . . ?
Cs1 C123 H12H 112.3 2_767 . ?
Cs2 C123 H12H 131.4 2_767 . ?
H12G C123 H12H 107.5 . . ?
O8' C124 C123 113.9(14) . . ?
O8' C124 H12I 108.8 . . ?
C123 C124 H12I 108.8 . . ?
Cs1 C124 H12I 64.6 2_767 . ?
O8' C124 H12J 108.8 . . ?
C123 C124 H12J 108.8 . . ?
Cs1 C124 H12J 171.3 2_767 . ?
H12I C124 H12J 107.7 . . ?
C90' C89' C94' 120.0 . . ?
C90' C89' O1' 113.6(14) . . ?
C94' C89' O1' 126.2(14) . . ?
O5' C90' C89' 122.0(13) . . ?
O5' C90' C91' 118.0(13) . . ?
C89' C90' C91' 120.0 . . ?
C90' C91' C92' 120.0 . . ?
C90' C91' H91' 120.0 . . ?
C92' C91' H91' 120.0 . . ?
C91' C92' C93' 120.0 . . ?
C91' C92' H92' 120.0 . . ?
C93' C92' H92' 120.0 . . ?
C94' C93' C92' 120.0 . . ?
C94' C93' H93' 120.0 . . ?
C92' C93' H93' 120.0 . . ?
C93' C94' C89' 120.0 . . ?
C93' C94' H94' 120.0 . . ?
C89' C94' H94' 120.0 . . ?
O4' C95' C96' 112.4(15) . . ?
O4' C95' C10Z 127.2(15) . . ?
C96' C95' C10Z 120.0 . . ?
C97' C96' C95' 120.0 . . ?
C97' C96' O8' 123.2(13) . . ?
C95' C96' O8' 116.5(13) . . ?
C96' C97' C98' 120.0 . . ?
C96' C97' H97' 120.0 . . ?
C98' C97' H97' 120.0 . . ?
C99' C98' C97' 120.0 . . ?
C99' C98' H98' 120.0 . . ?
C97' C98' H98' 120.0 . . ?
C98' C99' C10Z 120.0 . . ?
C98' C99' H99' 120.0 . . ?
C10Z C99' H99' 120.0 . . ?
C99' C10Z C95' 120.0 . . ?
C99' C10Z H10Z 120.0 . . ?
C95' C10Z H10Z 120.0 . . ?
C5 N1 C1 117.7(9) . . ?
C5 N1 Pd1 121.9(8) . . ?
C1 N1 Pd1 119.4(7) . . ?
C22 N2 C18 118.4(8) . . ?
C22 N2 Pd2 121.0(6) . . ?
C18 N2 Pd2 120.3(7) . . ?
C23 N3 C27 117.8(9) . . ?
C23 N3 Pd3 117.2(7) . . ?
C27 N3 Pd3 124.7(7) . . ?
C32 N4 C28 116.3(8) . . ?
C32 N4 Pd4 120.2(6) . 2_767 ?
C28 N4 Pd4 123.1(7) . 2_767 ?
C73 N5 C77 118.8(10) . . ?
C73 N5 Pd1 121.5(8) . . ?
C77 N5 Pd1 119.6(7) . . ?
C51 N6 C55 117.3(9) . . ?
C51 N6 Pd2 121.7(7) . . ?
C55 N6 Pd2 120.8(8) . . ?
C62 N7 C66 119.7(9) . . ?
C62 N7 Pd4 121.4(8) . . ?
C66 N7 Pd4 118.9(6) . . ?
C78 N8 C82 117.3(11) . . ?
C78 N8 Pd3 121.2(8) . 2_767 ?
C82 N8 Pd3 121.4(8) . 2_767 ?
C33 N9 C35 118.4(13) . . ?
C33 N9 C34 108.3(13) . . ?
C35 N9 C34 100.1(12) . . ?
C33 N9 Pd1 113.4(8) . . ?
C35 N9 Pd1 103.8(7) . . ?
C34 N9 Pd1 112.1(8) . . ?
C38 N10 C36 112.3(14) . . ?
C38 N10 C37 103.1(15) . . ?
C36 N10 C37 108.5(11) . . ?
C38 N10 Pd1 114.3(9) . . ?
C36 N10 Pd1 106.5(7) . . ?
C37 N10 Pd1 112.1(10) . . ?
C41 N11 C40 113.8(10) . . ?
C41 N11 C39 103.5(11) . . ?
C40 N11 C39 109.5(9) . . ?
C41 N11 Pd2 107.6(7) . . ?
C40 N11 Pd2 110.9(7) . . ?
C39 N11 Pd2 111.3(7) . . ?
C43 N12 C44 111.1(11) . . ?
C43 N12 C42 103.6(10) . . ?
C44 N12 C42 108.4(12) . . ?
C43 N12 Pd2 116.0(8) . . ?
C44 N12 Pd2 111.3(8) . . ?
C42 N12 Pd2 105.8(7) . . ?
C45 N13 C47 109.7(10) . . ?
C45 N13 C46 109.5(10) . . ?
C47 N13 C46 105.4(10) . . ?
C45 N13 Pd3 111.6(7) . . ?
C47 N13 Pd3 107.6(7) . . ?
C46 N13 Pd3 113.0(8) . . ?
C48 N14 C50 105.7(13) . . ?
C48 N14 C49 107.3(12) . . ?
C50 N14 C49 114.3(12) . . ?
C48 N14 Pd3 107.3(7) . . ?
C50 N14 Pd3 109.4(9) . . ?
C49 N14 Pd3 112.4(8) . . ?
C85 N15 C84 111.3(12) . . ?
C85 N15 C83 104.6(11) . . ?
C84 N15 C83 107.6(8) . . ?
C85 N15 Pd4 106.1(7) . . ?
C84 N15 Pd4 113.4(8) . . ?
C83 N15 Pd4 113.6(7) . . ?
C87 N16 C88 108.7(8) . . ?
C87 N16 C86 109.2(9) . . ?
C88 N16 C86 113.1(9) . . ?
C87 N16 Pd4 113.7(6) . . ?
C88 N16 Pd4 109.1(6) . . ?
C86 N16 Pd4 103.2(7) . . ?
O11 N17 O9 117.6(12) . . ?
O11 N17 O10 120.9(12) . . ?
O9 N17 O10 121.5(10) . . ?
O12 N18 O14 119.5(18) . . ?
O12 N18 O13 117.3(17) . . ?
O14 N18 O13 122.3(18) . . ?
O13' N18' O12' 120(2) . . ?
O13' N18' O14' 119(2) . . ?
O12' N18' O14' 119(2) . . ?
O16 N19 O15 119.9(13) . . ?
O16 N19 O17 124.8(13) . . ?
O15 N19 O17 115.3(13) . . ?
N19 O15 O20 155.6(17) . . ?
O19 N20 O18 130.0(17) . . ?
O19 N20 O20 115.1(15) . . ?
O18 N20 O20 111.0(14) . . ?
N20 O20 O15 113(2) . . ?
O23 N21 O21 131.0(14) . . ?
O23 N21 O22 119.3(14) . . ?
O21 N21 O22 109.4(13) . . ?
O25 N22 O24 122.5(16) . . ?
O25 N22 O26 120.3(18) . . ?
O24 N22 O26 116.5(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 5(2) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C1 C2 C3 C6 178.4(12) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C6 C3 C4 C5 178.3(14) . . . . ?
C3 C4 C5 N1 2(3) . . . . ?
C2 C3 C6 C7 27.6(16) . . . . ?
C4 C3 C6 C7 -153.8(12) . . . . ?
C2 C3 C6 C11 -149.0(11) . . . . ?
C4 C3 C6 C11 29.5(17) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C3 C6 C7 C8 -176.7(8) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C30 176.1(7) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C30 C8 C9 C10 -176.1(7) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C12 176.6(6) . . . . ?
C9 C10 C11 C6 0.0 . . . . ?
C12 C10 C11 C6 -176.6(6) . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C3 C6 C11 C10 176.6(8) . . . . ?
C9 C10 C12 C13 -1.2(7) . . . . ?
C11 C10 C12 C13 175.5(4) . . . . ?
C9 C10 C12 C17 -178.3(4) . . . . ?
C11 C10 C12 C17 -1.7(7) . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C10 C12 C13 C14 -177.1(6) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C13 C14 C25 177.2(8) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C25 C14 C15 C16 -177.2(8) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C20 175.7(8) . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C20 C16 C17 C12 -175.7(8) . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C10 C12 C17 C16 177.1(6) . . . . ?
N2 C18 C19 C20 -1.5(19) . . . . ?
C18 C19 C20 C21 3.5(18) . . . . ?
C18 C19 C20 C16 -179.1(10) . . . . ?
C17 C16 C20 C21 147.5(9) . . . . ?
C15 C16 C20 C21 -28.2(13) . . . . ?
C17 C16 C20 C19 -29.8(13) . . . . ?
C15 C16 C20 C19 154.6(9) . . . . ?
C19 C20 C21 C22 -4.1(17) . . . . ?
C16 C20 C21 C22 178.5(10) . . . . ?
C20 C21 C22 N2 2.8(18) . . . . ?
N3 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C23 C24 C25 C14 179.8(12) . . . . ?
C15 C14 C25 C26 -152.1(11) . . . . ?
C13 C14 C25 C26 30.7(16) . . . . ?
C15 C14 C25 C24 28.5(15) . . . . ?
C13 C14 C25 C24 -148.7(10) . . . . ?
C24 C25 C26 C27 -1(2) . . . . ?
C14 C25 C26 C27 179.6(12) . . . . ?
C25 C26 C27 N3 2(2) . . . . ?
N4 C28 C29 C30 0.8(18) . . . . ?
C28 C29 C30 C31 -2.7(17) . . . . ?
C28 C29 C30 C8 176.5(10) . . . . ?
C9 C8 C30 C29 -30.8(13) . . . . ?
C7 C8 C30 C29 153.1(9) . . . . ?
C9 C8 C30 C31 148.4(8) . . . . ?
C7 C8 C30 C31 -27.7(12) . . . . ?
C29 C30 C31 C32 1.0(16) . . . . ?
C8 C30 C31 C32 -178.2(9) . . . . ?
C30 C31 C32 N4 2.7(16) . . . . ?
N9 C35 C36 N10 47(2) . . . . ?
N11 C41 C42 N12 -45(2) . . . . ?
N13 C47 C48 N14 32(2) . . . . ?
N6 C51 C52 C53 2(3) . . . . ?
C51 C52 C53 C54 -3(3) . . . . ?
C51 C52 C53 C56 177.2(16) . . . . ?
C52 C53 C54 C55 4(3) . . . . ?
C56 C53 C54 C55 -176.7(17) . . . . ?
C53 C54 C55 N6 -4(3) . . . . ?
C54 C53 C56 C57 -148.4(16) . . . . ?
C52 C53 C56 C57 31(2) . . . . ?
C54 C53 C56 C61 30(2) . . . . ?
C52 C53 C56 C61 -150.5(14) . . . . ?
C61 C56 C57 C58 0.0 . . . . ?
C53 C56 C57 C58 178.1(12) . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C56 C57 C58 C64 -175.7(10) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C64 C58 C59 C60 175.6(10) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C58 C59 C60 C67 -178.8(9) . . . . ?
C59 C60 C61 C56 0.0 . . . . ?
C67 C60 C61 C56 178.8(9) . . . . ?
C57 C56 C61 C60 0.0 . . . . ?
C53 C56 C61 C60 -178.1(13) . . . . ?
N7 C62 C63 C64 -7(3) . . . . ?
C62 C63 C64 C65 6(2) . . . . ?
C62 C63 C64 C58 -177.4(14) . . . . ?
C59 C58 C64 C63 -27.5(18) . . . . ?
C57 C58 C64 C63 148.1(13) . . . . ?
C59 C58 C64 C65 148.5(11) . . . . ?
C57 C58 C64 C65 -35.9(17) . . . . ?
C63 C64 C65 C66 -2(2) . . . . ?
C58 C64 C65 C66 -178.7(12) . . . . ?
C64 C65 C66 N7 -1(2) . . . . ?
C59 C60 C67 C68 2.8(10) . . . . ?
C61 C60 C67 C68 -176.0(5) . . . . ?
C59 C60 C67 C72 -179.7(5) . . . . ?
C61 C60 C67 C72 1.4(10) . . . . ?
C72 C67 C68 C69 0.0 . . . . ?
C60 C67 C68 C69 177.4(9) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C67 C68 C69 C80 178.8(11) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C80 C69 C70 C71 -178.8(11) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C69 C70 C71 C75 -177.5(9) . . . . ?
C70 C71 C72 C67 0.0 . . . . ?
C75 C71 C72 C67 177.5(9) . . . . ?
C68 C67 C72 C71 0.0 . . . . ?
C60 C67 C72 C71 -177.4(9) . . . . ?
N5 C73 C74 C75 3(2) . . . . ?
C73 C74 C75 C76 -1.1(18) . . . . ?
C73 C74 C75 C71 178.0(11) . . . . ?
C70 C71 C75 C74 144.2(10) . . . . ?
C72 C71 C75 C74 -33.3(14) . . . . ?
C70 C71 C75 C76 -36.8(14) . . . . ?
C72 C71 C75 C76 145.8(10) . . . . ?
C74 C75 C76 C77 -2.1(19) . . . . ?
C71 C75 C76 C77 178.8(11) . . . . ?
C75 C76 C77 N5 3(2) . . . . ?
N8 C78 C79 C80 -6(3) . . . . ?
C78 C79 C80 C81 -2(3) . . . . ?
C78 C79 C80 C69 -175.7(15) . . . . ?
C70 C69 C80 C79 34(2) . . . . ?
C68 C69 C80 C79 -145.0(13) . . . . ?
C70 C69 C80 C81 -139.5(14) . . . . ?
C68 C69 C80 C81 42(2) . . . . ?
C79 C80 C81 C82 8(3) . . . . ?
C69 C80 C81 C82 -178.3(16) . . . . ?
C80 C81 C82 N8 -7(3) . . . . ?
N15 C85 C86 N16 51.1(16) . . . . ?
C89 O1 C101 C102 -81(2) . . . . ?
Cs1 O1 C101 C102 59(2) . . . . ?
Cs1 O1 C101 C89 140.1(16) . . . . ?
C103 O2 C102 C101 -79(3) . . . . ?
Cs2 O2 C102 C101 98(3) 2_767 . . . ?
Cs1 O2 C102 C101 19(3) . . . . ?
Cs1 O2 C102 C101 36(6) 2_767 . . . ?
C103 O2 C102 Cs2 -177(4) . . . 2_767 ?
Cs1 O2 C102 Cs2 -80(2) . . . 2_767 ?
Cs1 O2 C102 Cs2 -62(4) 2_767 . . 2_767 ?
O1 C101 C102 O2 -57(3) . . . . ?
C89 C101 C102 O2 -103(2) . . . . ?
O1 C101 C102 Cs2 -30(3) . . . 2_767 ?
C89 C101 C102 Cs2 -75.9(16) . . . 2_767 ?
C102 O2 C103 C104 -114(2) . . . . ?
Cs2 O2 C103 C104 68(2) 2_767 . . . ?
Cs1 O2 C103 C104 117(2) . . . . ?
Cs1 O2 C103 C104 85.0(19) 2_767 . . . ?
C102 O2 C103 Cs2 178(3) . . . 2_767 ?
Cs1 O2 C103 Cs2 49.8(8) . . . 2_767 ?
Cs1 O2 C103 Cs2 17.3(10) 2_767 . . 2_767 ?
C102 O2 C103 Cs1 128.2(19) . . . . ?
Cs2 O2 C103 Cs1 -49.8(8) 2_767 . . . ?
Cs1 O2 C103 Cs1 -32.5(4) 2_767 . . . ?
C102 O2 C103 Cs1 160.7(17) . . . 2_767 ?
Cs2 O2 C103 Cs1 -17.3(10) 2_767 . . 2_767 ?
Cs1 O2 C103 Cs1 32.5(4) . . . 2_767 ?
C105 O3 C104 C103 -163(3) . . . . ?
Cs2 O3 C104 C103 31(3) 2_767 . . . ?
Cs1 O3 C104 C103 -19(4) 2_767 . . . ?
Cs1 O3 C104 C103 -7(3) . . . . ?
C105 O3 C104 Cs2 166(4) . . . 2_767 ?
Cs1 O3 C104 Cs2 -50.1(8) 2_767 . . 2_767 ?
Cs1 O3 C104 Cs2 -38.7(10) . . . 2_767 ?
C105 O3 C104 Cs1 -144(4) . . . 2_767 ?
Cs2 O3 C104 Cs1 50.1(8) 2_767 . . 2_767 ?
Cs1 O3 C104 Cs1 11.4(12) . . . 2_767 ?
O2 C103 C104 O3 -71(3) . . . . ?
Cs2 C103 C104 O3 -26(3) 2_767 . . . ?
Cs1 C103 C104 O3 11(4) . . . . ?
Cs1 C103 C104 O3 13(3) 2_767 . . . ?
O2 C103 C104 Cs2 -45.8(18) . . . 2_767 ?
Cs1 C103 C104 Cs2 36.4(14) . . . 2_767 ?
Cs1 C103 C104 Cs2 38.9(5) 2_767 . . 2_767 ?
O2 C103 C104 Cs1 -85(2) . . . 2_767 ?
Cs2 C103 C104 Cs1 -38.9(5) 2_767 . . 2_767 ?
Cs1 C103 C104 Cs1 -2.5(12) . . . 2_767 ?
C104 O3 C105 C106 139(3) . . . . ?
Cs2 O3 C105 C106 -62(5) 2_767 . . . ?
Cs1 O3 C105 C106 -5(3) 2_767 . . . ?
Cs1 O3 C105 C106 11(5) . . . . ?
C104 O3 C105 Cs2 -159(6) . . . 2_767 ?
Cs1 O3 C105 Cs2 56.6(19) 2_767 . . 2_767 ?
Cs1 O3 C105 Cs2 72.6(18) . . . 2_767 ?
C104 O3 C105 Cs1 145(4) . . . 2_767 ?
Cs2 O3 C105 Cs1 -56.6(19) 2_767 . . 2_767 ?
Cs1 O3 C105 Cs1 16.0(18) . . . 2_767 ?
C96 O4 C106 C105 70(3) . . . . ?
Cs1 O4 C106 C105 -82(2) 2_767 . . . ?
Cs2 O4 C106 C105 -46(2) 2_767 . . . ?
C96 O4 C106 Cs1 151.9(18) . . . 2_767 ?
Cs2 O4 C106 Cs1 35.6(4) 2_767 . . 2_767 ?
O3 C105 C106 O4 71(3) . . . . ?
Cs2 C105 C106 O4 48(2) 2_767 . . . ?
Cs1 C105 C106 O4 67(2) 2_767 . . . ?
O3 C105 C106 Cs1 4(2) . . . 2_767 ?
Cs2 C105 C106 Cs1 -19.2(9) 2_767 . . 2_767 ?
C90 O5 C113 C114 168(4) . . . . ?
C115 O6 C114 C113 179(3) . . . . ?
Cs2 O6 C114 C113 -64(5) 2_767 . . . ?
O5 C113 C114 O6 8(7) . . . . ?
C114 O6 C115 C116 45(4) . . . . ?
Cs2 O6 C115 C116 -69(2) 2_767 . . . ?
C117 O7 C116 C115 77(3) . . . . ?
Cs2 O7 C116 C115 -36(3) 2_767 . . . ?
O6 C115 C116 O7 72(2) . . . . ?
C116 O7 C117 C118 128(2) . . . . ?
Cs2 O7 C117 C118 -99(2) 2_767 . . . ?
C116 O7 C117 Cs1 -116(2) . . . 2_767 ?
Cs2 O7 C117 Cs1 16.8(7) 2_767 . . 2_767 ?
C116 O7 C117 Cs2 -133(2) . . . 2_767 ?
C95 O8 C118 C117 176(2) . . . . ?
Cs2 O8 C118 C117 -4(3) 2_767 . . . ?
O7 C117 C118 O8 74(3) . . . . ?
Cs1 C117 C118 O8 -34(3) 2_767 . . . ?
Cs2 C117 C118 O8 4(3) 2_767 . . . ?
C101 O1 C89 C90 140.8(16) . . . . ?
Cs1 O1 C89 C90 33(3) . . . . ?
C101 O1 C89 C94 -31.5(17) . . . . ?
Cs1 O1 C89 C94 -138.8(16) . . . . ?
Cs1 O1 C89 C101 -107.3(18) . . . . ?
C102 C101 C89 O1 112.1(14) . . . . ?
O1 C101 C89 C90 -80(2) . . . . ?
C102 C101 C89 C90 32(3) . . . . ?
O1 C101 C89 C94 152.7(16) . . . . ?
C102 C101 C89 C94 -95.2(13) . . . . ?
C113 O5 C90 C89 -176(2) . . . . ?
C113 O5 C90 C91 0(3) . . . . ?
O1 C89 C90 O5 3(2) . . . . ?
C94 C89 C90 O5 176(2) . . . . ?
C101 C89 C90 O5 60(3) . . . . ?
O1 C89 C90 C91 -172.4(19) . . . . ?
C94 C89 C90 C91 0.0 . . . . ?
C101 C89 C90 C91 -116(2) . . . . ?
O5 C90 C91 C92 -176(2) . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 C93 0.0 . . . . ?
C91 C92 C93 C94 0.0 . . . . ?
C92 C93 C94 C89 0.0 . . . . ?
O1 C89 C94 C93 172(2) . . . . ?
C90 C89 C94 C93 0.0 . . . . ?
C101 C89 C94 C93 148.9(15) . . . . ?
C118 O8 C95 C96 -122(3) . . . . ?
Cs2 O8 C95 C96 58.4(17) 2_767 . . . ?
C118 O8 C95 C100 61(4) . . . . ?
Cs2 O8 C95 C100 -119.4(14) 2_767 . . . ?
O8 C95 C96 C97 -178(2) . . . . ?
C100 C95 C96 C97 0.0 . . . . ?
O8 C95 C96 O4 0.1(19) . . . . ?
C100 C95 C96 O4 177.9(19) . . . . ?
C106 O4 C96 C95 -162.4(14) . . . . ?
Cs1 O4 C96 C95 -36(3) 2_767 . . . ?
Cs2 O4 C96 C95 -54.2(14) 2_767 . . . ?
C106 O4 C96 C97 15(3) . . . . ?
Cs1 O4 C96 C97 141.9(17) 2_767 . . . ?
Cs2 O4 C96 C97 123.4(15) 2_767 . . . ?
C95 C96 C97 C98 0.0 . . . . ?
O4 C96 C97 C98 -177(2) . . . . ?
C96 C97 C98 C99 0.0 . . . . ?
C97 C98 C99 C100 0.0 . . . . ?
C98 C99 C100 C95 0.0 . . . . ?
O8 C95 C100 C99 178(2) . . . . ?
C96 C95 C100 C99 0.0 . . . . ?
C89' O1' C107 C108 165(2) . . . . ?
Cs1 O1' C107 C108 -29(4) . . . . ?
C109 O2' C108 C107 12(4) . . . . ?
O1' C107 C108 O2' 72(3) . . . . ?
C108 O2' C109 C110 159(4) . . . . ?
C108 O2' C109 Cs2 -101(3) . . . 2_767 ?
C111 O3' C110 C109 106(4) . . . . ?
C111 O3' C110 Cs2 20(2) . . . 2_767 ?
O2' C109 C110 O3' 9(6) . . . . ?
Cs2 C109 C110 O3' -113(3) 2_767 . . . ?
O2' C109 C110 Cs2 122(4) . . . 2_767 ?
C110 O3' C111 C112 81(2) . . . . ?
C110 O3' C111 Cs1 -32(2) . . . 2_767 ?
C95' O4' C112 C111 -178(2) . . . . ?
Cs2 O4' C112 C111 -16(3) 2_767 . . . ?
O3' C111 C112 O4' -77(2) . . . . ?
Cs1 C111 C112 O4' 45(2) 2_767 . . . ?
C90' O5' C119 C120 102(2) . . . . ?
Cs1 O5' C119 C120 -60(2) . . . . ?
Cs2 O5' C119 C120 -16(3) 2_767 . . . ?
C90' O5' C119 Cs1 162(2) . . . . ?
Cs2 O5' C119 Cs1 43.9(5) 2_767 . . . ?
C121 O6' C120 C119 -144(3) . . . . ?
Cs2 O6' C120 C119 -45(3) 2_767 . . . ?
Cs1 O6' C120 C119 11(3) . . . . ?
Cs1 O6' C120 C119 13(5) 2_767 . . . ?
O5' C119 C120 O6' 34(4) . . . . ?
Cs1 C119 C120 O6' -8(2) . . . . ?
C120 O6' C121 C122 149(2) . . . . ?
Cs2 O6' C121 C122 14(2) 2_767 . . . ?
Cs1 O6' C121 C122 -5(3) . . . . ?
Cs1 O6' C121 C122 -19(2) 2_767 . . . ?
C120 O6' C121 Cs2 135.0(19) . . . 2_767 ?
Cs1 O6' C121 Cs2 -18.3(16) . . . 2_767 ?
Cs1 O6' C121 Cs2 -33.2(5) 2_767 . . 2_767 ?
C123 O7' C122 C121 108(2) . . . . ?
Cs2 O7' C122 C121 -113(2) 2_767 . . . ?
Cs1 O7' C122 C121 -100(2) 2_767 . . . ?
Cs1 O7' C122 C121 -78(2) . . . . ?
C123 O7' C122 Cs2 -138(2) . . . 2_767 ?
Cs1 O7' C122 Cs2 13.6(12) 2_767 . . 2_767 ?
Cs1 O7' C122 Cs2 35.0(7) . . . 2_767 ?
C123 O7' C122 Cs1 -152(3) . . . 2_767 ?
Cs2 O7' C122 Cs1 -13.6(12) 2_767 . . 2_767 ?
Cs1 O7' C122 Cs1 21.4(7) . . . 2_767 ?
C123 O7' C122 Cs1 -173(2) . . . . ?
Cs2 O7' C122 Cs1 -35.0(7) 2_767 . . . ?
Cs1 O7' C122 Cs1 -21.4(7) 2_767 . . . ?
O6' C121 C122 O7' 68(3) . . . . ?
Cs2 C121 C122 O7' 89(3) 2_767 . . . ?
O6' C121 C122 Cs2 -21(3) . . . 2_767 ?
O6' C121 C122 Cs1 24(3) . . . 2_767 ?
Cs2 C121 C122 Cs1 44.9(12) 2_767 . . 2_767 ?
O6' C121 C122 Cs1 3(2) . . . . ?
Cs2 C121 C122 Cs1 24.3(12) 2_767 . . . ?
C122 O7' C123 C124 133(2) . . . . ?
Cs2 O7' C123 C124 51(4) 2_767 . . . ?
Cs1 O7' C123 C124 -19(3) 2_767 . . . ?
Cs1 O7' C123 C124 -34(5) . . . . ?
C122 O7' C123 Cs1 152(4) . . . 2_767 ?
Cs2 O7' C123 Cs1 69(2) 2_767 . . 2_767 ?
Cs1 O7' C123 Cs1 -15.1(19) . . . 2_767 ?
C122 O7' C123 Cs2 83(4) . . . 2_767 ?
Cs1 O7' C123 Cs2 -69(2) 2_767 . . 2_767 ?
Cs1 O7' C123 Cs2 -84(3) . . . 2_767 ?
C96' O8' C124 C123 -93(3) . . . . ?
Cs1 O8' C124 C123 68(2) 2_767 . . . ?
Cs2 O8' C124 C123 32(3) 2_767 . . . ?
C96' O8' C124 Cs1 -160.4(19) . . . 2_767 ?
Cs2 O8' C124 Cs1 -35.9(4) 2_767 . . 2_767 ?
O7' C123 C124 O8' -51(4) . . . . ?
Cs1 C123 C124 O8' -64(2) 2_767 . . . ?
Cs2 C123 C124 O8' -33(3) 2_767 . . . ?
O7' C123 C124 Cs1 12(2) . . . 2_767 ?
Cs2 C123 C124 Cs1 30.5(8) 2_767 . . 2_767 ?
C107 O1' C89' C90' -176.5(19) . . . . ?
Cs1 O1' C89' C90' 14.8(17) . . . . ?
C107 O1' C89' C94' 9(3) . . . . ?
Cs1 O1' C89' C94' -160.2(10) . . . . ?
C119 O5' C90' C89' 177.0(12) . . . . ?
Cs1 O5' C90' C89' -28(2) . . . . ?
Cs2 O5' C90' C89' -60.4(14) 2_767 . . . ?
C119 O5' C90' C91' -5(2) . . . . ?
Cs1 O5' C90' C91' 150.6(11) . . . . ?
Cs2 O5' C90' C91' 118.1(11) 2_767 . . . ?
C94' C89' C90' O5' 178(2) . . . . ?
O1' C89' C90' O5' 3.1(19) . . . . ?
C94' C89' C90' C91' 0.0 . . . . ?
O1' C89' C90' C91' -175.3(18) . . . . ?
O5' C90' C91' C92' -178.5(19) . . . . ?
C89' C90' C91' C92' 0.0 . . . . ?
C90' C91' C92' C93' 0.0 . . . . ?
C91' C92' C93' C94' 0.0 . . . . ?
C92' C93' C94' C89' 0.0 . . . . ?
C90' C89' C94' C93' 0.0 . . . . ?
O1' C89' C94' C93' 175(2) . . . . ?
C112 O4' C95' C96' 109(2) . . . . ?
Cs2 O4' C95' C96' -53.3(16) 2_767 . . . ?
C112 O4' C95' C10Z -77(3) . . . . ?
Cs2 O4' C95' C10Z 119.8(14) 2_767 . . . ?
O4' C95' C96' C97' 173.7(19) . . . . ?
C10Z C95' C96' C97' 0.0 . . . . ?
O4' C95' C96' O8' -0.1(18) . . . . ?
C10Z C95' C96' O8' -173.8(17) . . . . ?
C124 O8' C96' C97' -3(3) . . . . ?
Cs1 O8' C96' C97' -150.5(12) 2_767 . . . ?
Cs2 O8' C96' C97' -121.9(11) 2_767 . . . ?
C124 O8' C96' C95' 170.9(16) . . . . ?
Cs1 O8' C96' C95' 23(2) 2_767 . . . ?
Cs2 O8' C96' C95' 51.7(13) 2_767 . . . ?
C95' C96' C97' C98' 0.0 . . . . ?
O8' C96' C97' C98' 173.4(18) . . . . ?
C96' C97' C98' C99' 0.0 . . . . ?
C97' C98' C99' C10Z 0.0 . . . . ?
C98' C99' C10Z C95' 0.0 . . . . ?
O4' C95' C10Z C99' -173(2) . . . . ?
C96' C95' C10Z C99' 0.0 . . . . ?
C4 C5 N1 C1 2(2) . . . . ?
C4 C5 N1 Pd1 171.0(13) . . . . ?
C2 C1 N1 C5 -5(2) . . . . ?
C2 C1 N1 Pd1 -174.7(11) . . . . ?
C21 C22 N2 C18 -0.6(17) . . . . ?
C21 C22 N2 Pd2 173.9(9) . . . . ?
C19 C18 N2 C22 0.0(17) . . . . ?
C19 C18 N2 Pd2 -174.6(9) . . . . ?
C24 C23 N3 C27 1(2) . . . . ?
C24 C23 N3 Pd3 -172.7(11) . . . . ?
C26 C27 N3 C23 -2(2) . . . . ?
C26 C27 N3 Pd3 171.4(11) . . . . ?
C31 C32 N4 C28 -4.6(15) . . . . ?
C31 C32 N4 Pd4 168.7(8) . . . 2_767 ?
C29 C28 N4 C32 2.7(16) . . . . ?
C29 C28 N4 Pd4 -170.3(9) . . . 2_767 ?
C74 C73 N5 C77 -1.8(19) . . . . ?
C74 C73 N5 Pd1 -177.1(9) . . . . ?
C76 C77 N5 C73 -2(2) . . . . ?
C76 C77 N5 Pd1 173.9(10) . . . . ?
C52 C51 N6 C55 -2(3) . . . . ?
C52 C51 N6 Pd2 -177.3(13) . . . . ?
C54 C55 N6 C51 3(3) . . . . ?
C54 C55 N6 Pd2 177.9(16) . . . . ?
C63 C62 N7 C66 3(2) . . . . ?
C63 C62 N7 Pd4 -176.9(12) . . . . ?
C65 C66 N7 C62 0(2) . . . . ?
C65 C66 N7 Pd4 -179.1(10) . . . . ?
C79 C78 N8 C82 8(2) . . . . ?
C79 C78 N8 Pd3 -173.5(13) . . . 2_767 ?
C81 C82 N8 C78 -1(3) . . . . ?
C81 C82 N8 Pd3 -180.0(15) . . . 2_767 ?
C36 C35 N9 C33 85.8(17) . . . . ?
C36 C35 N9 C34 -156.8(14) . . . . ?
C36 C35 N9 Pd1 -40.9(16) . . . . ?
C35 C36 N10 C38 -152.0(15) . . . . ?
C35 C36 N10 C37 94.7(16) . . . . ?
C35 C36 N10 Pd1 -26.2(16) . . . . ?
C42 C41 N11 C40 -89.6(15) . . . . ?
C42 C41 N11 C39 151.6(14) . . . . ?
C42 C41 N11 Pd2 33.8(16) . . . . ?
C41 C42 N12 C43 153.6(14) . . . . ?
C41 C42 N12 C44 -88.4(15) . . . . ?
C41 C42 N12 Pd2 31.1(16) . . . . ?
C48 C47 N13 C45 97.5(16) . . . . ?
C48 C47 N13 C46 -144.7(15) . . . . ?
C48 C47 N13 Pd3 -24.0(17) . . . . ?
C47 C48 N14 C50 94.4(19) . . . . ?
C47 C48 N14 C49 -143.2(17) . . . . ?
C47 C48 N14 Pd3 -22(2) . . . . ?
C86 C85 N15 C84 86.4(13) . . . . ?
C86 C85 N15 C83 -157.7(11) . . . . ?
C86 C85 N15 Pd4 -37.3(13) . . . . ?
C85 C86 N16 C87 -155.9(11) . . . . ?
C85 C86 N16 C88 83.0(13) . . . . ?
C85 C86 N16 Pd4 -34.7(13) . . . . ?
O16 N19 O15 O20 55(5) . . . . ?
O17 N19 O15 O20 -126(3) . . . . ?
O19 N20 O20 O15 -131(2) . . . . ?
O18 N20 O20 O15 69(3) . . . . ?
N19 O15 O20 N20 -120(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C39 H39C O15 0.98 2.39 3.36(2) 169.0 2_776 yes
C41 H41A O17 0.99 2.61 3.397(19) 136.9 2_776 yes
C44 H44C O12^a 0.98 2.44 3.38(3) 160.7 . yes
C49 H49C N8 0.98 2.69 3.229(18) 115.3 2_767 yes
C54 H54 O10 0.95 2.44 3.386(17) 175.3 . yes
C54 H54 O11 0.95 2.61 3.278(18) 127.5 . yes
C55 H55 O19 0.95 2.60 3.465(15) 152.2 . yes
C63 H63 O12^a 0.95 2.63 3.29(2) 126.9 2_766 yes
C63 H63 O13^a 0.95 2.47 3.40(2) 167.0 2_766 yes
C63 H63 N18'^b 0.95 2.59 3.49(5) 158.5 2_766 yes
C63 H63 O12'^b 0.95 1.96 2.87(7) 159.2 2_766 yes
C63 H63 O13'^b 0.95 2.58 3.30(6) 132.8 2_766 yes
C66 H66 O23 0.95 2.39 3.278(14) 156.0 . yes
C74 H74 O9 0.95 2.61 3.271(15) 126.6 . yes
C74 H74 O10 0.95 2.46 3.410(14) 174.3 . yes
C77 H77 O21 0.95 2.43 3.295(18) 151.5 1_655 yes
C81 H81 O13^a 0.95 2.57 3.49(3) 165.6 2_766 yes
C81 H81 O14^a 0.95 2.57 3.27(3) 131.0 2_766 yes
C81 H81 N18'^b 0.95 2.68 3.59(6) 161.5 2_766 yes
C81 H81 O12'^b 0.95 2.61 3.38(7) 138.6 2_766 yes
C81 H81 O14'^b 0.95 2.03 2.95(7) 164.0 2_766 yes
C84 H84A O19 0.98 2.65 3.404(16) 133.9 2_766 yes
C88 H88B O23 0.98 2.53 3.383(17) 145.9 . yes
C110^b H11M^b O4'^b 0.99 2.14 2.83(3) 125.3 . yes
C124^b H12I^b O1'^b 0.99 2.57 3.54(4) 169.5 2_767 yes
C1 H1 O22 0.95 2.62 3.56(2) 171.2 1_655 yes
C4 H4 N19 0.95 2.69 3.519(17) 145.6 . yes
C4 H4 O16 0.95 2.60 3.22(2) 123.3 . yes
C4 H4 O17 0.95 2.41 3.352(16) 173.7 . yes
C5 H5 O16 0.95 2.58 3.23(2) 125.1 . yes
C18 H18 N20 0.95 2.62 3.53(2) 160.5 . yes
C18 H18 O19 0.95 2.44 3.305(15) 151.4 . yes
C18 H18 O20 0.95 2.24 2.97(2) 133.5 . yes
C19 H19 O15 0.95 2.66 3.292(19) 124.8 . yes
C19 H19 O17 0.95 2.52 3.463(17) 170.9 . yes
C26 H26 O26^a 0.95 2.60 3.43(2) 145.8 1_565 yes
C26 H26 O25^a 0.95 2.65 3.58(6) 168.0 2_767 yes
C28 H28 O26^a 0.95 2.57 3.206(18) 124.3 2_767 yes
C29 H29 O26^a 0.95 2.58 3.20(2) 122.8 2_767 yes
C29 H29 O25^a 0.95 2.44 3.37(3) 165.0 1_565 yes
C32 H32 O23 0.95 2.42 3.309(13) 155.6 2_767 yes
C33 H33C O9 0.98 2.63 3.57(2) 160.3 2_866 yes
C34 H34C O21 0.98 2.29 3.14(2) 145.6 1_655 yes
C38 H38A N1 0.98 2.66 3.20(2) 115.5 . yes

_refine_diff_density_max         2.230
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.158




# start Validation Reply Form
_vrf_PLAT413_shelx               
;
PROBLEM: Short Inter XH3 .. XHn     H34A     ..H83A     .       1.93 Ang.  
RESPONSE: These are short H...H contacts between the methyl hydrogen 
atoms of the tmeda moieties of adjacent cages, possibly because the
hydrogen atoms are not at the optimal calculated positions.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         30 Note  
RESPONSE: These reflections are cut by the beamstop.
;
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Resid. Density on       Pd2       1.94 eA-3  
RESPONSE: All the atoms have been correctly identified and 
TWINROTMAT/ROTAX did not indicate the presence of twinning in the 
structure. The alert is possibly due to inadequate or inefficient
absorption correction.
;
_vrf_PLAT975_shelx               
;
PROBLEM: Check Calcd Resid. Dens.  0.92Ang From O18     .       1.64 eA-3  
RESPONSE: Some of the nitrate ions in the structure exhibited disorder
which could not be satisfactorily modeled. 
;
# end Validation Reply Form
